4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid

C18H28N2O2 — CID 122031194

IUPAC4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid
SMILESCCCCN1CCCCC1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H28N2O2/c1-2-3-11-20-12-5-4-6-17(20)14-19-13-15-7-9-16(10-8-15)18(21)22/h7-10,17,19H,2-6,11-14H2,1H3,(H,21,22)
InChIKeyIPSJLPFMFAPIFZ-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.13
Rot. Bonds8

About 4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid

4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid (PubChem CID 122031194) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid
PubChem CID122031194
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid
SMILESCCCCN1CCCCC1CNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H28N2O2/c1-2-3-11-20-12-5-4-6-17(20)14-19-13-15-7-9-16(10-8-15)18(21)22/h7-10,17,19H,2-6,11-14H2,1H3,(H,21,22)
InChIKeyIPSJLPFMFAPIFZ-UHFFFAOYSA-N
XLogP3.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874002
4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid
CID 122030315
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine;oxalic acid
CID 17053062
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
N-[[(2R)-1-butylpiperidin-2-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 52505259
ethyl 3-[2-[(benzylamino)methyl]pyrrolidin-1-yl]propanoate
CID 58861501
N-[(1-nonylpiperidin-2-yl)methyl]propan-1-amine
CID 63527668
N-[4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenyl]acetamide
CID 51637876
acetic acid;1-butyl-2-ethylpiperidine
CID 175583343
4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 64912854
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
1-[(1-butylpiperidin-2-yl)methyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438758

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid (CID 122031194) is 4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid is CCCCN1CCCCC1CNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid?
The InChIKey is IPSJLPFMFAPIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-2-3-11-20-12-5-4-6-17(20)14-19-13-15-7-9-16(10-8-15)18(21)22/h7-10,17,19H,2-6,11-14H2,1H3,(H,21,22).
What are the key properties of 4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid?
4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid has a molecular weight of 304.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-butylpiperidin-2-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).