2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid

C19H35N3O3 — CID 122009154

IUPAC2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)NCC2(C)CCCCCC2)CC1
InChIInChI=1S/C19H35N3O3/c1-19(10-5-3-4-6-11-19)15-20-18(25)22-12-7-8-16(9-13-22)21(2)14-17(23)24/h16H,3-15H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyWXZAPBBQFPHPTL-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.93
Rot. Bonds5

About 2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid

2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid (PubChem CID 122009154) has the molecular formula C19H35N3O3 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid
PubChem CID122009154
Molecular FormulaC19H35N3O3
Molecular Weight353.51 g/mol
Exact Mass353.27
IUPAC Name2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)NCC2(C)CCCCCC2)CC1
InChIInChI=1S/C19H35N3O3/c1-19(10-5-3-4-6-11-19)15-20-18(25)22-12-7-8-16(9-13-22)21(2)14-17(23)24/h16H,3-15H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyWXZAPBBQFPHPTL-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122008100
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
N-[(1-methylcyclobutyl)methyl]piperidine-1-carboxamide
CID 103736206
2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122011766
2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid
CID 122011939
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736
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-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122002019
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-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid (CID 122009154) is 2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid is CN(CC(=O)O)C1CCCN(C(=O)NCC2(C)CCCCCC2)CC1.
What is the InChIKey of 2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid?
The InChIKey is WXZAPBBQFPHPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O3/c1-19(10-5-3-4-6-11-19)15-20-18(25)22-12-7-8-16(9-13-22)21(2)14-17(23)24/h16H,3-15H2,1-2H3,(H,20,25)(H,23,24).
What are the key properties of 2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid?
2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid has a molecular weight of 353.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-[(1-methylcycloheptyl)methylcarbamoyl]azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 122009154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).