N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide

C23H30N4O+2 — CID 9257440

IUPACN-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
SMILESCc1ccccc1C[NH+]1CC[NH+](CC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C23H28N4O/c1-20-8-5-6-9-21(20)18-25-14-16-26(17-15-25)19-23(28)27(13-7-12-24)22-10-3-2-4-11-22/h2-6,8-11H,7,13-19H2,1H3/p+2
InChIKeyFWWVQZNQNFWOBH-UHFFFAOYSA-P
MW378.52 g/mol
LogP0.23
Rot. Bonds7

About N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide

N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide (PubChem CID 9257440) has the molecular formula C23H30N4O+2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
PubChem CID9257440
Molecular FormulaC23H30N4O+2
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC NameN-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
SMILESCc1ccccc1C[NH+]1CC[NH+](CC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C23H28N4O/c1-20-8-5-6-9-21(20)18-25-14-16-26(17-15-25)19-23(28)27(13-7-12-24)22-10-3-2-4-11-22/h2-6,8-11H,7,13-19H2,1H3/p+2
InChIKeyFWWVQZNQNFWOBH-UHFFFAOYSA-P
XLogP0.23
TPSA52.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8721006
N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8704113
N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide
CID 56505702
N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288409
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
N-(2-cyanoethyl)-N-(4-methylphenyl)benzamide
CID 2429232
N-(2-cyanoethyl)-N-phenyloctanamide
CID 43085178
N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515046
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 18126857
N-(2-cyanoethyl)-2-hydroxy-3-methyl-N-phenylbenzamide
CID 24708338
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257761
1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6937365

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide (CID 9257440) is N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide is Cc1ccccc1C[NH+]1CC[NH+](CC(=O)N(CCC#N)c2ccccc2)CC1.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide?
The InChIKey is FWWVQZNQNFWOBH-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H28N4O/c1-20-8-5-6-9-21(20)18-25-14-16-26(17-15-25)19-23(28)27(13-7-12-24)22-10-3-2-4-11-22/h2-6,8-11H,7,13-19H2,1H3/p+2.
What are the key properties of N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide?
N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide has a molecular weight of 378.52 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide is sourced from PubChem (CID 9257440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).