N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide

C27H29ClN2O2 — CID 134801866

IUPACN-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC1CCCN(Cc2cccc(-c3ccc(C)c(Cl)c3)c2)C1
InChIInChI=1S/C27H29ClN2O2/c1-19-12-13-22(16-25(19)28)21-8-5-7-20(15-21)17-30-14-6-9-23(18-30)29-27(31)24-10-3-4-11-26(24)32-2/h3-5,7-8,10-13,15-16,23H,6,9,14,17-18H2,1-2H3,(H,29,31)
InChIKeyVJTBPNCVODBMSZ-UHFFFAOYSA-N
MW448.99 g/mol
LogP5.72
Rot. Bonds6

About N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide

N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide (PubChem CID 134801866) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide
PubChem CID134801866
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC NameN-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC1CCCN(Cc2cccc(-c3ccc(C)c(Cl)c3)c2)C1
InChIInChI=1S/C27H29ClN2O2/c1-19-12-13-22(16-25(19)28)21-8-5-7-20(15-21)17-30-14-6-9-23(18-30)29-27(31)24-10-3-4-11-26(24)32-2/h3-5,7-8,10-13,15-16,23H,6,9,14,17-18H2,1-2H3,(H,29,31)
InChIKeyVJTBPNCVODBMSZ-UHFFFAOYSA-N
XLogP5.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide (CID 134801866) is N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC1CCCN(Cc2cccc(-c3ccc(C)c(Cl)c3)c2)C1.
What is the InChIKey of N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide?
The InChIKey is VJTBPNCVODBMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c1-19-12-13-22(16-25(19)28)21-8-5-7-20(15-21)17-30-14-6-9-23(18-30)29-27(31)24-10-3-4-11-26(24)32-2/h3-5,7-8,10-13,15-16,23H,6,9,14,17-18H2,1-2H3,(H,29,31).
What are the key properties of N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide?
N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide has a molecular weight of 448.99 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 134801866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).