3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid

C14H16Cl2N2O3 — CID 82811633

IUPAC3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid
SMILESCC(CC1CC1)NC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C14H16Cl2N2O3/c1-7(4-8-2-3-8)17-14(21)18-12-10(15)5-9(13(19)20)6-11(12)16/h5-8H,2-4H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXAOBLDFJHNUKOF-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.00
Rot. Bonds5

About 3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid

3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid (PubChem CID 82811633) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid
PubChem CID82811633
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid
SMILESCC(CC1CC1)NC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C14H16Cl2N2O3/c1-7(4-8-2-3-8)17-14(21)18-12-10(15)5-9(13(19)20)6-11(12)16/h5-8H,2-4H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXAOBLDFJHNUKOF-UHFFFAOYSA-N
XLogP4.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid
CID 82840614
3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 63996542
3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid
CID 63995015
3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 82831031
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 82832906
N-(1-cyclopropylpropan-2-yl)-2-hydroxy-2-methylpropanamide
CID 103430059
3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 82811187
4-[[(2R)-2-aminopropanoyl]amino]-3,5-dichlorobenzoic acid
CID 82830134
2-[3-(1-cyclopropylpropan-2-ylcarbamoylamino)phenyl]acetic acid
CID 65350042
3,5-dichloro-4-[[cyclobutylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 82811073
3-chloro-5-(1-cyclopropylpropan-2-ylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65397644

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid (CID 82811633) is 3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid is CC(CC1CC1)NC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is XAOBLDFJHNUKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-7(4-8-2-3-8)17-14(21)18-12-10(15)5-9(13(19)20)6-11(12)16/h5-8H,2-4H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid?
3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 331.20 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(1-cyclopropylpropan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 82811633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).