2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid

C20H37N3O3 — CID 122002488

IUPAC2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid
SMILESCC(CCC1CCCCC1)NC(=O)N1CCCC(N(C)CC(=O)O)CC1
InChIInChI=1S/C20H37N3O3/c1-16(10-11-17-7-4-3-5-8-17)21-20(26)23-13-6-9-18(12-14-23)22(2)15-19(24)25/h16-18H,3-15H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyYJYKNAVMODUTEQ-UHFFFAOYSA-N
MW367.53 g/mol
LogP3.32
Rot. Bonds7

About 2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid

2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid (PubChem CID 122002488) has the molecular formula C20H37N3O3 and a molecular weight of 367.53 g/mol. Its IUPAC name is 2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid
PubChem CID122002488
Molecular FormulaC20H37N3O3
Molecular Weight367.53 g/mol
Exact Mass367.28
IUPAC Name2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid
SMILESCC(CCC1CCCCC1)NC(=O)N1CCCC(N(C)CC(=O)O)CC1
InChIInChI=1S/C20H37N3O3/c1-16(10-11-17-7-4-3-5-8-17)21-20(26)23-13-6-9-18(12-14-23)22(2)15-19(24)25/h16-18H,3-15H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyYJYKNAVMODUTEQ-UHFFFAOYSA-N
XLogP3.32
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122001465
N-(4-cyclohexylbutan-2-yl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111414506
3-[1-[1-(dimethylamino)propan-2-ylcarbamoyl]piperidin-3-yl]propanoic acid
CID 82938050
2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid
CID 122009154
2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122008100
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736
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-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122002019
3-[4-cyclohexylbutan-2-ylcarbamoyl(methyl)amino]propanoic acid
CID 122002482
2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid
CID 122011939
(3S,4S)-1-(4-cyclohexylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002489

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid (CID 122002488) is 2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid is CC(CCC1CCCCC1)NC(=O)N1CCCC(N(C)CC(=O)O)CC1.
What is the InChIKey of 2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid?
The InChIKey is YJYKNAVMODUTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O3/c1-16(10-11-17-7-4-3-5-8-17)21-20(26)23-13-6-9-18(12-14-23)22(2)15-19(24)25/h16-18H,3-15H2,1-2H3,(H,21,26)(H,24,25).
What are the key properties of 2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid?
2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid has a molecular weight of 367.53 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122002488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).