4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid

C17H24ClNO3 — CID 138003876

IUPAC4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid
SMILESCCCOC1CCCN(Cc2cc(C(=O)O)ccc2Cl)CC1
InChIInChI=1S/C17H24ClNO3/c1-2-10-22-15-4-3-8-19(9-7-15)12-14-11-13(17(20)21)5-6-16(14)18/h5-6,11,15H,2-4,7-10,12H2,1H3,(H,20,21)
InChIKeyHNCGOUZYLFPUKZ-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.82
Rot. Bonds6

About 4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid

4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid (PubChem CID 138003876) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid
PubChem CID138003876
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid
SMILESCCCOC1CCCN(Cc2cc(C(=O)O)ccc2Cl)CC1
InChIInChI=1S/C17H24ClNO3/c1-2-10-22-15-4-3-8-19(9-7-15)12-14-11-13(17(20)21)5-6-16(14)18/h5-6,11,15H,2-4,7-10,12H2,1H3,(H,20,21)
InChIKeyHNCGOUZYLFPUKZ-UHFFFAOYSA-N
XLogP3.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 102669988
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid
CID 138057941
3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 114485554
methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
CID 120845913
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
4-chloro-3-ethylbenzoic acid
CID 21412279
3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 114489078
(6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone
CID 71878080
methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate
CID 120836635
2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
CID 129489700

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid (CID 138003876) is 4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid is CCCOC1CCCN(Cc2cc(C(=O)O)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid?
The InChIKey is HNCGOUZYLFPUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-2-10-22-15-4-3-8-19(9-7-15)12-14-11-13(17(20)21)5-6-16(14)18/h5-6,11,15H,2-4,7-10,12H2,1H3,(H,20,21).
What are the key properties of 4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid?
4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid has a molecular weight of 325.84 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid is sourced from PubChem (CID 138003876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).