4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide

C18H29N3O — CID 91114459

IUPAC4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CNC(C)CCC(=O)CCCCC)cc1
InChIInChI=1S/C18H29N3O/c1-3-4-5-6-17(22)12-7-14(2)21-13-15-8-10-16(11-9-15)18(19)20/h8-11,14,21H,3-7,12-13H2,1-2H3,(H3,19,20)
InChIKeyZTWWPQPXJZRQHS-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.38
Rot. Bonds11

About 4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide

4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide (PubChem CID 91114459) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide
PubChem CID91114459
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CNC(C)CCC(=O)CCCCC)cc1
InChIInChI=1S/C18H29N3O/c1-3-4-5-6-17(22)12-7-14(2)21-13-15-8-10-16(11-9-15)18(19)20/h8-11,14,21H,3-7,12-13H2,1-2H3,(H3,19,20)
InChIKeyZTWWPQPXJZRQHS-UHFFFAOYSA-N
XLogP3.38
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide
CID 90692040
4-hexanoylbenzenecarboximidamide
CID 57228852
N-methyl-4-[(nonan-2-ylamino)methyl]benzamide
CID 43129912
(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide
CID 159029340
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
4-[[(6,8,8-trimethyl-4-oxononyl)amino]methyl]benzenecarboximidamide
CID 90906275
2-[4-[(heptan-2-ylamino)methyl]phenoxy]acetamide
CID 43401602
N-[4-[(heptan-2-ylamino)methyl]phenyl]acetamide
CID 43399864
4-[(heptan-2-ylamino)methyl]aniline
CID 61465619
N-[(2S)-1-[[1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide
CID 58560128
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide?
The IUPAC name of 4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide (CID 91114459) is 4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CNC(C)CCC(=O)CCCCC)cc1.
What is the InChIKey of 4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide?
The InChIKey is ZTWWPQPXJZRQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-3-4-5-6-17(22)12-7-14(2)21-13-15-8-10-16(11-9-15)18(19)20/h8-11,14,21H,3-7,12-13H2,1-2H3,(H3,19,20).
What are the key properties of 4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide?
4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide has a molecular weight of 303.45 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxodecan-2-ylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 91114459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).