2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid

C21H27N3O3 — CID 122000969

IUPAC2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)NCc2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H27N3O3/c1-23(15-20(25)26)19-7-4-11-24(12-10-19)21(27)22-14-16-8-9-17-5-2-3-6-18(17)13-16/h2-3,5-6,8-9,13,19H,4,7,10-12,14-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyQJKAWQCUNNSMGH-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.92
Rot. Bonds5

About 2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid

2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid (PubChem CID 122000969) has the molecular formula C21H27N3O3 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid
PubChem CID122000969
Molecular FormulaC21H27N3O3
Molecular Weight369.46 g/mol
Exact Mass369.21
IUPAC Name2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)NCc2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H27N3O3/c1-23(15-20(25)26)19-7-4-11-24(12-10-19)21(27)22-14-16-8-9-17-5-2-3-6-18(17)13-16/h2-3,5-6,8-9,13,19H,4,7,10-12,14-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyQJKAWQCUNNSMGH-UHFFFAOYSA-N
XLogP2.92
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122011766
2-[methyl-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122042974
2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid
CID 122012035
2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
CID 129008282
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-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129476372
3-[(1-methylpyrazol-4-yl)methyl]-N-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 71865708
2-[[(4S)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399167
2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399166
(3S)-3-[(dimethylamino)methyl]-N-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 99626273
3-[(dimethylamino)methyl]-N-(2-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 91661425

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid (CID 122000969) is 2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid is CN(CC(=O)O)C1CCCN(C(=O)NCc2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid?
The InChIKey is QJKAWQCUNNSMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-23(15-20(25)26)19-7-4-11-24(12-10-19)21(27)22-14-16-8-9-17-5-2-3-6-18(17)13-16/h2-3,5-6,8-9,13,19H,4,7,10-12,14-15H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid?
2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid has a molecular weight of 369.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 122000969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).