7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid

C16H30N2O3 — CID 115441839

IUPAC7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid
SMILESCC1CCC(CN)(C(=O)NCCCCCCC(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-13-7-9-16(12-17,10-8-13)15(21)18-11-5-3-2-4-6-14(19)20/h13H,2-12,17H2,1H3,(H,18,21)(H,19,20)
InChIKeyVFLUSVGEAJDEJS-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.29
Rot. Bonds9

About 7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid

7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid (PubChem CID 115441839) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid
PubChem CID115441839
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid
SMILESCC1CCC(CN)(C(=O)NCCCCCCC(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-13-7-9-16(12-17,10-8-13)15(21)18-11-5-3-2-4-6-14(19)20/h13H,2-12,17H2,1H3,(H,18,21)(H,19,20)
InChIKeyVFLUSVGEAJDEJS-UHFFFAOYSA-N
XLogP2.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]hexanoic acid
CID 115441822
7-[[1-(aminomethyl)cyclohexanecarbonyl]amino]heptanoic acid
CID 115437669
1-(aminomethyl)-N-[4-(dimethylamino)butyl]-4-methylcyclohexane-1-carboxamide
CID 115442031
1-(aminomethyl)-4-methyl-N-pent-4-ynylcyclohexane-1-carboxamide
CID 106222021
4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]butanoic acid
CID 115435094
1-(aminomethyl)-4-methyl-N-[3-oxo-3-(propylamino)propyl]cyclohexane-1-carboxamide
CID 115442026
1-(aminomethyl)-4-methyl-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 113310520
1-(aminomethyl)-N-(3-hydroxybutyl)-4-methylcyclohexane-1-carboxamide
CID 113310530
1-(aminomethyl)-N-(2,2-dimethylpropyl)-4-methylcyclohexane-1-carboxamide
CID 113310485
(2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid
CID 107835899
4-[(1-amino-3-methylcyclohexanecarbonyl)amino]butanoic acid
CID 64555264
1-(aminomethyl)-4-methyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexane-1-carboxamide
CID 106427662

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid?
The IUPAC name of 7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid (CID 115441839) is 7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid?
The canonical SMILES for 7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid is CC1CCC(CN)(C(=O)NCCCCCCC(=O)O)CC1.
What is the InChIKey of 7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid?
The InChIKey is VFLUSVGEAJDEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-13-7-9-16(12-17,10-8-13)15(21)18-11-5-3-2-4-6-14(19)20/h13H,2-12,17H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid?
7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid has a molecular weight of 298.43 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]heptanoic acid is sourced from PubChem (CID 115441839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).