4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid

C14H16Cl2N2O3 — CID 82812564

IUPAC4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid
SMILESNCC1(C(=O)Nc2c(Cl)cc(C(=O)O)cc2Cl)CCCC1
InChIInChI=1S/C14H16Cl2N2O3/c15-9-5-8(12(19)20)6-10(16)11(9)18-13(21)14(7-17)3-1-2-4-14/h5-6H,1-4,7,17H2,(H,18,21)(H,19,20)
InChIKeyMEEOGBCZQWWHJJ-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.15
Rot. Bonds4

About 4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid

4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid (PubChem CID 82812564) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid
PubChem CID82812564
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid
SMILESNCC1(C(=O)Nc2c(Cl)cc(C(=O)O)cc2Cl)CCCC1
InChIInChI=1S/C14H16Cl2N2O3/c15-9-5-8(12(19)20)6-10(16)11(9)18-13(21)14(7-17)3-1-2-4-14/h5-6H,1-4,7,17H2,(H,18,21)(H,19,20)
InChIKeyMEEOGBCZQWWHJJ-UHFFFAOYSA-N
XLogP3.15
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid
CID 82830276
1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide
CID 115447386
4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-2-chlorobenzoic acid
CID 115435206
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-5-hydroxybenzoic acid
CID 115435207
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid
CID 115448769
1-(aminomethyl)-N-(2,5-dichlorophenyl)cycloheptane-1-carboxamide
CID 115443708
4-[(2-aminoacetyl)amino]-3,5-dichlorobenzoic acid
CID 82830709
1-(aminomethyl)-N-(2-chloro-4-fluorophenyl)cyclohexane-1-carboxamide
CID 115437214
1-(aminomethyl)-N-(4-chloro-3-fluorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119708329
1-(aminomethyl)-N-(2-chloro-4-iodophenyl)cyclobutane-1-carboxamide
CID 113311601
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid
CID 115435469
1-(aminomethyl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
CID 80587408

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid?
The IUPAC name of 4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid (CID 82812564) is 4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid is NCC1(C(=O)Nc2c(Cl)cc(C(=O)O)cc2Cl)CCCC1.
What is the InChIKey of 4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid?
The InChIKey is MEEOGBCZQWWHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c15-9-5-8(12(19)20)6-10(16)11(9)18-13(21)14(7-17)3-1-2-4-14/h5-6H,1-4,7,17H2,(H,18,21)(H,19,20).
What are the key properties of 4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid?
4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid has a molecular weight of 331.20 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 82812564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).