4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid

C15H21ClN2O3 — CID 63926936

IUPAC4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)CCC(C)NC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-9(2)4-5-10(3)17-15(21)18-13-8-11(14(19)20)6-7-12(13)16/h6-10H,4-5H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyDOQKBYQPAFSDHS-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.98
Rot. Bonds6

About 4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid

4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid (PubChem CID 63926936) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
PubChem CID63926936
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)CCC(C)NC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-9(2)4-5-10(3)17-15(21)18-13-8-11(14(19)20)6-7-12(13)16/h6-10H,4-5H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyDOQKBYQPAFSDHS-UHFFFAOYSA-N
XLogP3.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63924927
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925729
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid
CID 103237649
4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62838559
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 62635155
1-(2,5-dichlorophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023669
3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 62907932

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid (CID 63926936) is 4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid is CC(C)CCC(C)NC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is DOQKBYQPAFSDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-9(2)4-5-10(3)17-15(21)18-13-8-11(14(19)20)6-7-12(13)16/h6-10H,4-5H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63926936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).