2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C24H30N4O3 — CID 46650400

IUPAC2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C24H30N4O3/c1-30-22-8-7-19(15-23(22)31-2)9-10-26-24(29)18-28-13-11-27(12-14-28)17-21-5-3-20(16-25)4-6-21/h3-8,15H,9-14,17-18H2,1-2H3,(H,26,29)
InChIKeyWQFMGUVQBQYBJD-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.05
Rot. Bonds9

About 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 46650400) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID46650400
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C24H30N4O3/c1-30-22-8-7-19(15-23(22)31-2)9-10-26-24(29)18-28-13-11-27(12-14-28)17-21-5-3-20(16-25)4-6-21/h3-8,15H,9-14,17-18H2,1-2H3,(H,26,29)
InChIKeyWQFMGUVQBQYBJD-UHFFFAOYSA-N
XLogP2.05
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 55703283
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 37112241
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8721119
N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 35885849
2-(4-aminopiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrochloride
CID 119908061
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 113107031
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 5206655
2-(4-benzylpiperazin-1-yl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 109000996
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 39963411
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide
CID 29477129
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 47006373
1-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 1080752

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 46650400) is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)cc1OC.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is WQFMGUVQBQYBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-30-22-8-7-19(15-23(22)31-2)9-10-26-24(29)18-28-13-11-27(12-14-28)17-21-5-3-20(16-25)4-6-21/h3-8,15H,9-14,17-18H2,1-2H3,(H,26,29).
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 422.53 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 46650400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).