3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide

C62H96N12O4 — CID 159375830

IUPAC3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(NC(C)C)C(=O)C(C)C)cc1.[H]/N=C(\N)c1ccc(CC(NC(C)C)C(=O)C(C)C)cc1.[H]/N=C(\N)c1cccc(C(NC(C)C)C(=O)C(C)C)c1.[H]/N=C(\N)c1cccc(CC(NC(C)C)C(=O)C(C)C)c1
InChIInChI=1S/2C16H25N3O.2C15H23N3O/c1-10(2)15(20)14(19-11(3)4)9-12-5-7-13(8-6-12)16(17)18;1-10(2)15(20)14(19-11(3)4)9-12-6-5-7-13(8-12)16(17)18;1-9(2)14(19)13(18-10(3)4)11-5-7-12(8-6-11)15(16)17;1-9(2)14(19)13(18-10(3)4)11-6-5-7-12(8-11)15(16)17/h2*5-8,10-11,14,19H,9H2,1-4H3,(H3,17,18);2*5-10,13,18H,1-4H3,(H3,16,17)
InChIKeyLKHNIKJJHCOYFI-UHFFFAOYSA-N
MW1073.53 g/mol
LogP8.68
Rot. Bonds26

About 3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide

3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide (PubChem CID 159375830) has the molecular formula C62H96N12O4 and a molecular weight of 1073.53 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide
PubChem CID159375830
Molecular FormulaC62H96N12O4
Molecular Weight1073.53 g/mol
Exact Mass1072.77
IUPAC Name3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(NC(C)C)C(=O)C(C)C)cc1.[H]/N=C(\N)c1ccc(CC(NC(C)C)C(=O)C(C)C)cc1.[H]/N=C(\N)c1cccc(C(NC(C)C)C(=O)C(C)C)c1.[H]/N=C(\N)c1cccc(CC(NC(C)C)C(=O)C(C)C)c1
InChIInChI=1S/2C16H25N3O.2C15H23N3O/c1-10(2)15(20)14(19-11(3)4)9-12-5-7-13(8-6-12)16(17)18;1-10(2)15(20)14(19-11(3)4)9-12-6-5-7-13(8-12)16(17)18;1-9(2)14(19)13(18-10(3)4)11-5-7-12(8-6-11)15(16)17;1-9(2)14(19)13(18-10(3)4)11-6-5-7-12(8-11)15(16)17/h2*5-8,10-11,14,19H,9H2,1-4H3,(H3,17,18);2*5-10,13,18H,1-4H3,(H3,16,17)
InChIKeyLKHNIKJJHCOYFI-UHFFFAOYSA-N
XLogP8.68
TPSA315.88 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001073.53
LogP ≤ 58.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide
CID 22888514
(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid
CID 11222781
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
3-butan-2-ylbenzenecarboximidamide
CID 129164232
(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720
3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride
CID 70066248
3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 22173574
3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
CID 100942192
(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
CID 122193308
(2S)-6-amino-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]hexanamide
CID 122193309
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide?
The IUPAC name of 3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide (CID 159375830) is 3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C(NC(C)C)C(=O)C(C)C)cc1.[H]/N=C(\N)c1ccc(CC(NC(C)C)C(=O)C(C)C)cc1.[H]/N=C(\N)c1cccc(C(NC(C)C)C(=O)C(C)C)c1.[H]/N=C(\N)c1cccc(CC(NC(C)C)C(=O)C(C)C)c1.
What is the InChIKey of 3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide?
The InChIKey is LKHNIKJJHCOYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H25N3O.2C15H23N3O/c1-10(2)15(20)14(19-11(3)4)9-12-5-7-13(8-6-12)16(17)18;1-10(2)15(20)14(19-11(3)4)9-12-6-5-7-13(8-12)16(17)18;1-9(2)14(19)13(18-10(3)4)11-5-7-12(8-6-11)15(16)17;1-9(2)14(19)13(18-10(3)4)11-6-5-7-12(8-11)15(16)17/h2*5-8,10-11,14,19H,9H2,1-4H3,(H3,17,18);2*5-10,13,18H,1-4H3,(H3,16,17).
What are the key properties of 3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide?
3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide has a molecular weight of 1073.53 g/mol, XLogP of 8.68, 26 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;4-[3-methyl-2-oxo-1-(propan-2-ylamino)butyl]benzenecarboximidamide;3-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide;4-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]benzenecarboximidamide is sourced from PubChem (CID 159375830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).