1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid

C15H19ClN2O3 — CID 63082238

IUPAC1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid
SMILESNC(=O)c1ccc(Cl)cc1NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H19ClN2O3/c16-10-5-6-11(13(17)19)12(9-10)18-15(14(20)21)7-3-1-2-4-8-15/h5-6,9,18H,1-4,7-8H2,(H2,17,19)(H,20,21)
InChIKeySPQGBFSTESSQSP-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.03
Rot. Bonds4

About 1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid

1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid (PubChem CID 63082238) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid
PubChem CID63082238
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid
SMILESNC(=O)c1ccc(Cl)cc1NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H19ClN2O3/c16-10-5-6-11(13(17)19)12(9-10)18-15(14(20)21)7-3-1-2-4-8-15/h5-6,9,18H,1-4,7-8H2,(H2,17,19)(H,20,21)
InChIKeySPQGBFSTESSQSP-UHFFFAOYSA-N
XLogP3.03
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-carbamoyl-5-methylanilino)cyclohexane-1-carboxylic acid
CID 62307058
1-(2-carbamoylanilino)cyclohexane-1-carboxylic acid
CID 61291221
1-(5-bromo-2-carbamoylanilino)cyclobutane-1-carboxylic acid
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1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 63082412
1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 115469344
1-[(2-carbamoyl-5-chloroanilino)methyl]cyclobutane-1-carboxylic acid
CID 113311118
1-(4-carbamoyl-3-chloroanilino)cyclobutane-1-carboxylic acid
CID 81165128
1-[(7-chloroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 61290273
1-[(2-bromo-5-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 81280606
1-(2-chloroanilino)cycloheptane-1-carboxylic acid
CID 60990839
1-[(2,4-dichlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329570
1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 107986460

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid (CID 63082238) is 1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid is NC(=O)c1ccc(Cl)cc1NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid?
The InChIKey is SPQGBFSTESSQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c16-10-5-6-11(13(17)19)12(9-10)18-15(14(20)21)7-3-1-2-4-8-15/h5-6,9,18H,1-4,7-8H2,(H2,17,19)(H,20,21).
What are the key properties of 1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid?
1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid has a molecular weight of 310.78 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamoyl-5-chloroanilino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63082238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).