4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide

C29H34ClN3O4 — CID 46092535

IUPAC4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(CC(OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c(OC)c1
InChIInChI=1S/C29H34ClN3O4/c1-21-5-4-6-22(17-21)20-37-28(23-7-9-24(30)10-8-23)19-32-13-15-33(16-14-32)29(34)31-26-12-11-25(35-2)18-27(26)36-3/h4-12,17-18,28H,13-16,19-20H2,1-3H3,(H,31,34)
InChIKeyHPINEGQXXLNRAX-UHFFFAOYSA-N
MW524.06 g/mol
LogP5.77
Rot. Bonds9

About 4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide

4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 46092535) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
PubChem CID46092535
Molecular FormulaC29H34ClN3O4
Molecular Weight524.06 g/mol
Exact Mass523.22
IUPAC Name4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(CC(OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c(OC)c1
InChIInChI=1S/C29H34ClN3O4/c1-21-5-4-6-22(17-21)20-37-28(23-7-9-24(30)10-8-23)19-32-13-15-33(16-14-32)29(34)31-26-12-11-25(35-2)18-27(26)36-3/h4-12,17-18,28H,13-16,19-20H2,1-3H3,(H,31,34)
InChIKeyHPINEGQXXLNRAX-UHFFFAOYSA-N
XLogP5.77
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate
CID 98159469
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769612
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 92769682
4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 46099106
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92768950
1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 92760270
4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperazine-1-carboxamide
CID 92769631
(2-chlorophenyl)-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769697
4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 93017263
4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 98257301
1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92761087
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46099192

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide (CID 46092535) is 4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(CC(OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c(OC)c1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is HPINEGQXXLNRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4/c1-21-5-4-6-22(17-21)20-37-28(23-7-9-24(30)10-8-23)19-32-13-15-33(16-14-32)29(34)31-26-12-11-25(35-2)18-27(26)36-3/h4-12,17-18,28H,13-16,19-20H2,1-3H3,(H,31,34).
What are the key properties of 4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 524.06 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46092535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).