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

C18H33N3O3 — CID 122002019

IUPAC2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCC1CCC(NC(=O)N2CCCC(N(C)CC(=O)O)CC2)C(C)C1
InChIInChI=1S/C18H33N3O3/c1-13-6-7-16(14(2)11-13)19-18(24)21-9-4-5-15(8-10-21)20(3)12-17(22)23/h13-16H,4-12H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyOXHDSOLOURDXJC-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.39
Rot. Bonds4

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

2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122002019) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122002019
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Name2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCC1CCC(NC(=O)N2CCCC(N(C)CC(=O)O)CC2)C(C)C1
InChIInChI=1S/C18H33N3O3/c1-13-6-7-16(14(2)11-13)19-18(24)21-9-4-5-15(8-10-21)20(3)12-17(22)23/h13-16H,4-12H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyOXHDSOLOURDXJC-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122012956
2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122003478
2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid
CID 122011340
2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid
CID 122011939
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-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid
CID 122002488
1-[(2,4-dimethylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63998601
2-[methyl-(4-methylcyclohexyl)amino]acetic acid
CID 60712035
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid (CID 122002019) is 2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid is CC1CCC(NC(=O)N2CCCC(N(C)CC(=O)O)CC2)C(C)C1.
What is the InChIKey of 2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is OXHDSOLOURDXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-13-6-7-16(14(2)11-13)19-18(24)21-9-4-5-15(8-10-21)20(3)12-17(22)23/h13-16H,4-12H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 339.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122002019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).