N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide

C34H43N3O4 — CID 69243088

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN(C(=O)C(C)C)C3CCN(Cc4ccc(C)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C34H43N3O4/c1-24(2)34(39)37(30-16-18-36(19-17-30)22-26-8-6-25(3)7-9-26)23-27-10-13-29(14-11-27)33(38)35-21-28-12-15-31(40-4)32(20-28)41-5/h6-15,20,24,30H,16-19,21-23H2,1-5H3,(H,35,38)
InChIKeyOBFATINSOBHSTA-UHFFFAOYSA-N
MW557.74 g/mol
LogP5.59
Rot. Bonds11

About N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide

N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide (PubChem CID 69243088) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide
PubChem CID69243088
Molecular FormulaC34H43N3O4
Molecular Weight557.74 g/mol
Exact Mass557.33
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN(C(=O)C(C)C)C3CCN(Cc4ccc(C)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C34H43N3O4/c1-24(2)34(39)37(30-16-18-36(19-17-30)22-26-8-6-25(3)7-9-26)23-27-10-13-29(14-11-27)33(38)35-21-28-12-15-31(40-4)32(20-28)41-5/h6-15,20,24,30H,16-19,21-23H2,1-5H3,(H,35,38)
InChIKeyOBFATINSOBHSTA-UHFFFAOYSA-N
XLogP5.59
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69242418
4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69243203
4-[[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-(cyclopropanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69240318
4-[[[1-[(4-bromophenyl)methyl]piperidin-4-yl]-(2-ethylbutanoyl)amino]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 69241884
4-[[2-ethylbutanoyl-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 24830733
N-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-3,5-dimethylbenzamide
CID 23108978
4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69240801
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methoxy-4-propan-2-yloxybenzamide
CID 56552055
1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46775352
3-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 55774774
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997277
4-butoxy-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methoxybenzamide
CID 56552080

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide (CID 69243088) is N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide is COc1ccc(CNC(=O)c2ccc(CN(C(=O)C(C)C)C3CCN(Cc4ccc(C)cc4)CC3)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide?
The InChIKey is OBFATINSOBHSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-24(2)34(39)37(30-16-18-36(19-17-30)22-26-8-6-25(3)7-9-26)23-27-10-13-29(14-11-27)33(38)35-21-28-12-15-31(40-4)32(20-28)41-5/h6-15,20,24,30H,16-19,21-23H2,1-5H3,(H,35,38).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide has a molecular weight of 557.74 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]-(2-methylpropanoyl)amino]methyl]benzamide is sourced from PubChem (CID 69243088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).