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

C19H35N3O3 — CID 122008100

IUPAC2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)NCC2CCC(C)(C)CC2)CC1
InChIInChI=1S/C19H35N3O3/c1-19(2)9-6-15(7-10-19)13-20-18(25)22-11-4-5-16(8-12-22)21(3)14-17(23)24/h15-16H,4-14H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyAWVSXWRSZSIUTI-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.78
Rot. Bonds5

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

2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122008100) has the molecular formula C19H35N3O3 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122008100
Molecular FormulaC19H35N3O3
Molecular Weight353.51 g/mol
Exact Mass353.27
IUPAC Name2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)NCC2CCC(C)(C)CC2)CC1
InChIInChI=1S/C19H35N3O3/c1-19(2)9-6-15(7-10-19)13-20-18(25)22-11-4-5-16(8-12-22)21(3)14-17(23)24/h15-16H,4-14H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyAWVSXWRSZSIUTI-UHFFFAOYSA-N
XLogP2.78
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122003478
2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid
CID 122009154
2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid
CID 122011939
2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid
CID 122011340
2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122011766
2-[[1-(4-cyclohexylbutan-2-ylcarbamoyl)azepan-4-yl]-methylamino]acetic acid
CID 122002488
2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid
CID 122000969
2-[[4-[(4,4-dimethylcyclohexyl)methylcarbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122008099
2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122002019
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid (CID 122008100) is 2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CCCN(C(=O)NCC2CCC(C)(C)CC2)CC1.
What is the InChIKey of 2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is AWVSXWRSZSIUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O3/c1-19(2)9-6-15(7-10-19)13-20-18(25)22-11-4-5-16(8-12-22)21(3)14-17(23)24/h15-16H,4-14H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 353.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122008100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).