N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide

C15H23N3O — CID 22888514

IUPACN-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide
SMILES[H]/N=C(\N)c1cccc(CC(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C15H23N3O/c1-10(14(19)18-15(2,3)4)8-11-6-5-7-12(9-11)13(16)17/h5-7,9-10H,8H2,1-4H3,(H3,16,17)(H,18,19)
InChIKeyPNRIUHBUAWZJCJ-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.06
Rot. Bonds4

About N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide

N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide (PubChem CID 22888514) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide
PubChem CID22888514
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC NameN-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide
SMILES[H]/N=C(\N)c1cccc(CC(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C15H23N3O/c1-10(14(19)18-15(2,3)4)8-11-6-5-7-12(9-11)13(16)17/h5-7,9-10H,8H2,1-4H3,(H3,16,17)(H,18,19)
InChIKeyPNRIUHBUAWZJCJ-UHFFFAOYSA-N
XLogP2.06
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 22173574
3-[(tert-butylamino)methyl]benzenecarboximidamide
CID 163795813
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
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
methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride
CID 157270777
(2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid
CID 139521017
3-butan-2-ylbenzenecarboximidamide
CID 129164232
1-[3-(aminomethyl)phenyl]-3-(3-carbamimidoylphenyl)urea
CID 143111767
methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
CID 171895560
ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
CID 175999848

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide?
The IUPAC name of N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide (CID 22888514) is N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide.
What is the SMILES notation for N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide?
The canonical SMILES for N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide is [H]/N=C(\N)c1cccc(CC(C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide?
The InChIKey is PNRIUHBUAWZJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-10(14(19)18-15(2,3)4)8-11-6-5-7-12(9-11)13(16)17/h5-7,9-10H,8H2,1-4H3,(H3,16,17)(H,18,19).
What are the key properties of N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide?
N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide has a molecular weight of 261.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide is sourced from PubChem (CID 22888514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).