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

C18H27NO2 — CID 114485554

IUPAC3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid
SMILESCCCC1CCCN(Cc2ccc(C(=O)O)cc2C)CC1
InChIInChI=1S/C18H27NO2/c1-3-5-15-6-4-10-19(11-9-15)13-17-8-7-16(18(20)21)12-14(17)2/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H,20,21)
InChIKeyLBBFXXQAPCWINS-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.10
Rot. Bonds5

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

3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid (PubChem CID 114485554) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid
PubChem CID114485554
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid
SMILESCCCC1CCCN(Cc2ccc(C(=O)O)cc2C)CC1
InChIInChI=1S/C18H27NO2/c1-3-5-15-6-4-10-19(11-9-15)13-17-8-7-16(18(20)21)12-14(17)2/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H,20,21)
InChIKeyLBBFXXQAPCWINS-UHFFFAOYSA-N
XLogP4.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 102669988
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403
4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid
CID 114485446
3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 102768108
3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 114485591
3-bromo-4-[(4-propylpiperidin-1-yl)methyl]benzohydrazide
CID 102774559
3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 114485404
3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 107227881
3-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 65072325
3-methyl-4-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzamide
CID 114484796
4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid
CID 114485539
3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 102767768

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid?
The IUPAC name of 3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid (CID 114485554) is 3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid is CCCC1CCCN(Cc2ccc(C(=O)O)cc2C)CC1.
What is the InChIKey of 3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid?
The InChIKey is LBBFXXQAPCWINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-5-15-6-4-10-19(11-9-15)13-17-8-7-16(18(20)21)12-14(17)2/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid?
3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid has a molecular weight of 289.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid is sourced from PubChem (CID 114485554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).