2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid

C18H33N3O3 — CID 122003478

IUPAC2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)NC2CCC(C)(C)CC2)CC1
InChIInChI=1S/C18H33N3O3/c1-18(2)9-6-14(7-10-18)19-17(24)21-11-4-5-15(8-12-21)20(3)13-16(22)23/h14-15H,4-13H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyQWLZIMBNEYKEQJ-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.54
Rot. Bonds4

About 2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122003478) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122003478
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Name2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)NC2CCC(C)(C)CC2)CC1
InChIInChI=1S/C18H33N3O3/c1-18(2)9-6-14(7-10-18)19-17(24)21-11-4-5-15(8-12-21)20(3)13-16(22)23/h14-15H,4-13H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyQWLZIMBNEYKEQJ-UHFFFAOYSA-N
XLogP2.54
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid
CID 122011340
2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122008100
2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid
CID 122009154
2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122002019
2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122005464
2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid
CID 122012035
2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid
CID 122011939
2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122012956
(3S)-1-[(4,4-dimethylcyclohexyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125593
2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid
CID 122002488
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736
2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122011766

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid (CID 122003478) is 2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CCCN(C(=O)NC2CCC(C)(C)CC2)CC1.
What is the InChIKey of 2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is QWLZIMBNEYKEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-18(2)9-6-14(7-10-18)19-17(24)21-11-4-5-15(8-12-21)20(3)13-16(22)23/h14-15H,4-13H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 339.48 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122003478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).