2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid

C21H31N3O3 — CID 122011766

IUPAC2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)NCc2ccc(C3CCC3)cc2)CC1
InChIInChI=1S/C21H31N3O3/c1-23(15-20(25)26)19-6-3-12-24(13-11-19)21(27)22-14-16-7-9-18(10-8-16)17-4-2-5-17/h7-10,17,19H,2-6,11-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyMZHBUDUHHVATOD-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.03
Rot. Bonds6

About 2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122011766) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122011766
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)NCc2ccc(C3CCC3)cc2)CC1
InChIInChI=1S/C21H31N3O3/c1-23(15-20(25)26)19-6-3-12-24(13-11-19)21(27)22-14-16-7-9-18(10-8-16)17-4-2-5-17/h7-10,17,19H,2-6,11-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyMZHBUDUHHVATOD-UHFFFAOYSA-N
XLogP3.03
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid
CID 122000969
N-[(4-cyclohexylphenyl)methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 128683674
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-[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
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122003478
N-[(4-cyclopentylphenyl)methyl]acetamide
CID 66695215
2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129476372
(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
CID 99979735
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid (CID 122011766) is 2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CCCN(C(=O)NCc2ccc(C3CCC3)cc2)CC1.
What is the InChIKey of 2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is MZHBUDUHHVATOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-23(15-20(25)26)19-6-3-12-24(13-11-19)21(27)22-14-16-7-9-18(10-8-16)17-4-2-5-17/h7-10,17,19H,2-6,11-15H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 373.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122011766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).