3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid

C14H16Cl2N2O3 — CID 64687670

IUPAC3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
SMILESCC1(NC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)O)CCCC1
InChIInChI=1S/C14H16Cl2N2O3/c1-14(4-2-3-5-14)18-13(21)17-11-9(12(19)20)6-8(15)7-10(11)16/h6-7H,2-5H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyCROZLTTVSMEGDS-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.15
Rot. Bonds3

About 3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid

3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid (PubChem CID 64687670) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
PubChem CID64687670
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
SMILESCC1(NC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)O)CCCC1
InChIInChI=1S/C14H16Cl2N2O3/c1-14(4-2-3-5-14)18-13(21)17-11-9(12(19)20)6-8(15)7-10(11)16/h6-7H,2-5H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyCROZLTTVSMEGDS-UHFFFAOYSA-N
XLogP4.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid (CID 64687670) is 3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid is CC1(NC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)O)CCCC1.
What is the InChIKey of 3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid?
The InChIKey is CROZLTTVSMEGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-14(4-2-3-5-14)18-13(21)17-11-9(12(19)20)6-8(15)7-10(11)16/h6-7H,2-5H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid?
3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid has a molecular weight of 331.20 g/mol, XLogP of 4.15, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 64687670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).