2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid

C21H33N3O3 — CID 122001465

IUPAC2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCc1ccc(CC(C)NC(=O)N2CCCC(N(C)CC(=O)O)CC2)c(C)c1
InChIInChI=1S/C21H33N3O3/c1-15-7-8-18(16(2)12-15)13-17(3)22-21(27)24-10-5-6-19(9-11-24)23(4)14-20(25)26/h7-8,12,17,19H,5-6,9-11,13-14H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyMHXNOSGSOMUZJU-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.81
Rot. Bonds6

About 2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122001465) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122001465
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCc1ccc(CC(C)NC(=O)N2CCCC(N(C)CC(=O)O)CC2)c(C)c1
InChIInChI=1S/C21H33N3O3/c1-15-7-8-18(16(2)12-15)13-17(3)22-21(27)24-10-5-6-19(9-11-24)23(4)14-20(25)26/h7-8,12,17,19H,5-6,9-11,13-14H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyMHXNOSGSOMUZJU-UHFFFAOYSA-N
XLogP2.81
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid
CID 122002488
4-(2-amino-2-oxoethyl)-N-[1-(2,4-dimethylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 56784402
1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122726
N-[1-(2,4-dimethylphenyl)propan-2-yl]-2-hydroxycyclopentane-1-carboxamide
CID 110014569
2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399199
2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399213
2-[methyl-[(4R)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399215
N-[1-(2,4-dimethylphenyl)propan-2-yl]piperidine-2-carboxamide;hydrochloride
CID 119321004
3-amino-N-[1-(2,4-dimethylphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119779218
2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122011766
3-amino-N-[1-(2,4-dimethylphenyl)propan-2-yl]cyclohexane-1-carboxamide
CID 119779219
2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid
CID 122000969

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid (CID 122001465) is 2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid is Cc1ccc(CC(C)NC(=O)N2CCCC(N(C)CC(=O)O)CC2)c(C)c1.
What is the InChIKey of 2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is MHXNOSGSOMUZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-15-7-8-18(16(2)12-15)13-17(3)22-21(27)24-10-5-6-19(9-11-24)23(4)14-20(25)26/h7-8,12,17,19H,5-6,9-11,13-14H2,1-4H3,(H,22,27)(H,25,26).
What are the key properties of 2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 375.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122001465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).