N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide

C27H35N5O2 — CID 56504511

IUPACN'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide
SMILESCc1cccc(N2CCN(CCCNC(=O)CCC(=O)N(CCC#N)c3ccccc3)CC2)c1
InChIInChI=1S/C27H35N5O2/c1-23-8-5-11-25(22-23)31-20-18-30(19-21-31)16-7-15-29-26(33)12-13-27(34)32(17-6-14-28)24-9-3-2-4-10-24/h2-5,8-11,22H,6-7,12-13,15-21H2,1H3,(H,29,33)
InChIKeyFDVNFCOZVRUEOK-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.35
Rot. Bonds11

About N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide (PubChem CID 56504511) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide
PubChem CID56504511
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC NameN'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide
SMILESCc1cccc(N2CCN(CCCNC(=O)CCC(=O)N(CCC#N)c3ccccc3)CC2)c1
InChIInChI=1S/C27H35N5O2/c1-23-8-5-11-25(22-23)31-20-18-30(19-21-31)16-7-15-29-26(33)12-13-27(34)32(17-6-14-28)24-9-3-2-4-10-24/h2-5,8-11,22H,6-7,12-13,15-21H2,1H3,(H,29,33)
InChIKeyFDVNFCOZVRUEOK-UHFFFAOYSA-N
XLogP3.35
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide
CID 46448458
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603
N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56574935
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-phenylbutanamide
CID 42959856
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-thiophen-3-ylpropanamide
CID 38440769
2-(4-chlorophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 38440949
N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56504524
3-(3-chlorophenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 55662231
3-(2,3-dimethylphenoxy)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide
CID 55624420
2-(2-cyanophenoxy)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]propanamide
CID 46431840
2,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224502

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide (CID 56504511) is N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide is Cc1cccc(N2CCN(CCCNC(=O)CCC(=O)N(CCC#N)c3ccccc3)CC2)c1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide?
The InChIKey is FDVNFCOZVRUEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-23-8-5-11-25(22-23)31-20-18-30(19-21-31)16-7-15-29-26(33)12-13-27(34)32(17-6-14-28)24-9-3-2-4-10-24/h2-5,8-11,22H,6-7,12-13,15-21H2,1H3,(H,29,33).
What are the key properties of N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide has a molecular weight of 461.61 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56504511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).