N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide

C31H39N3O5 — CID 46068597

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1ccc(OC)c(CN2CCC(c3nc(C)ccc3C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c1
InChIInChI=1S/C31H39N3O5/c1-21-6-9-26(31(35)32-15-12-22-7-10-28(38-4)29(18-22)39-5)30(33-21)23-13-16-34(17-14-23)20-24-19-25(36-2)8-11-27(24)37-3/h6-11,18-19,23H,12-17,20H2,1-5H3,(H,32,35)
InChIKeyGRTVSRHKUHMUDA-UHFFFAOYSA-N
MW533.67 g/mol
LogP4.78
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide (PubChem CID 46068597) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
PubChem CID46068597
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1ccc(OC)c(CN2CCC(c3nc(C)ccc3C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c1
InChIInChI=1S/C31H39N3O5/c1-21-6-9-26(31(35)32-15-12-22-7-10-28(38-4)29(18-22)39-5)30(33-21)23-13-16-34(17-14-23)20-24-19-25(36-2)8-11-27(24)37-3/h6-11,18-19,23H,12-17,20H2,1-5H3,(H,32,35)
InChIKeyGRTVSRHKUHMUDA-UHFFFAOYSA-N
XLogP4.78
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 46068698
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-[1-(phenylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42867402
2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide
CID 46068949
[2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 42867580
N-[(2-methoxyphenyl)methyl]-2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 83287729
N-[2-(2-methoxyphenyl)ethyl]-6-methyl-2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42867558
2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 46068676
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387103
N-[(3-fluorophenyl)methyl]-2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 42867550
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 30137323
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 110763510
2-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-6-methyl-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 46069019

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide (CID 46068597) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide is COc1ccc(OC)c(CN2CCC(c3nc(C)ccc3C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is GRTVSRHKUHMUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-21-6-9-26(31(35)32-15-12-22-7-10-28(38-4)29(18-22)39-5)30(33-21)23-13-16-34(17-14-23)20-24-19-25(36-2)8-11-27(24)37-3/h6-11,18-19,23H,12-17,20H2,1-5H3,(H,32,35).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 46068597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).