4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid

C31H40ClN3O4 — CID 139989174

IUPAC4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(=O)O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C31H40ClN3O4/c1-22-4-9-28(21-29(22)32)35(30(37)26-12-18-34(19-13-26)23(2)36)15-3-14-33-16-10-25(11-17-33)20-24-5-7-27(8-6-24)31(38)39/h4-9,21,25-26H,3,10-20H2,1-2H3,(H,38,39)
InChIKeyTZVLOKOTDGTSLO-UHFFFAOYSA-N
MW554.13 g/mol
LogP5.28
Rot. Bonds9

About 4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid

4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid (PubChem CID 139989174) has the molecular formula C31H40ClN3O4 and a molecular weight of 554.13 g/mol. Its IUPAC name is 4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid
PubChem CID139989174
Molecular FormulaC31H40ClN3O4
Molecular Weight554.13 g/mol
Exact Mass553.27
IUPAC Name4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(=O)O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C31H40ClN3O4/c1-22-4-9-28(21-29(22)32)35(30(37)26-12-18-34(19-13-26)23(2)36)15-3-14-33-16-10-25(11-17-33)20-24-5-7-27(8-6-24)31(38)39/h4-9,21,25-26H,3,10-20H2,1-2H3,(H,38,39)
InChIKeyTZVLOKOTDGTSLO-UHFFFAOYSA-N
XLogP5.28
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.13
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid (CID 139989174) is 4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid is CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(=O)O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid?
The InChIKey is TZVLOKOTDGTSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O4/c1-22-4-9-28(21-29(22)32)35(30(37)26-12-18-34(19-13-26)23(2)36)15-3-14-33-16-10-25(11-17-33)20-24-5-7-27(8-6-24)31(38)39/h4-9,21,25-26H,3,10-20H2,1-2H3,(H,38,39).
What are the key properties of 4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid?
4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid has a molecular weight of 554.13 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-4-methylanilino)propyl]piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 139989174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).