1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid

C15H23N3O3 — CID 63293396

IUPAC1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCn1ccnc1CNC(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H23N3O3/c1-18-9-8-16-12(18)11-17-13(19)10-15(14(20)21)6-4-2-3-5-7-15/h8-9H,2-7,10-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyRXIUCMSIUVYCDN-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.85
Rot. Bonds5

About 1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid

1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 63293396) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID63293396
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCn1ccnc1CNC(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H23N3O3/c1-18-9-8-16-12(18)11-17-13(19)10-15(14(20)21)6-4-2-3-5-7-15/h8-9H,2-7,10-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyRXIUCMSIUVYCDN-UHFFFAOYSA-N
XLogP1.85
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-methylimidazol-2-yl)ethyl]cyclohexane-1-carboxylic acid
CID 114528834
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
methyl 1-[[(1-methylimidazol-2-yl)methylamino]methyl]cyclohexane-1-carboxylate
CID 75504143
N-[(1-methylimidazol-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 63293461
2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid
CID 63292500
1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43397053
N-[(1-methylimidazol-2-yl)methyl]-3,3-diphenylpropanamide
CID 110444641
1-[2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 115886750
1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43402226
1-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120550042
4-[2-(1-methylimidazol-2-yl)ethyl]piperidine-4-carboxylic acid
CID 114528845
4-methyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 63293989

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 63293396) is 1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid is Cn1ccnc1CNC(=O)CC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is RXIUCMSIUVYCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-18-9-8-16-12(18)11-17-13(19)10-15(14(20)21)6-4-2-3-5-7-15/h8-9H,2-7,10-11H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63293396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).