N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide

C19H25N5O2 — CID 108861617

IUPACN-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide
SMILESN#C/C(=C/NCCCNC=O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H25N5O2/c20-13-18(14-21-7-4-8-22-16-25)19(26)24-11-9-23(10-12-24)15-17-5-2-1-3-6-17/h1-3,5-6,14,16,21H,4,7-12,15H2,(H,22,25)/b18-14-
InChIKeyDYTKMYHTWBUJQI-JXAWBTAJSA-N
MW355.44 g/mol
LogP0.46
Rot. Bonds9

About N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide

N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide (PubChem CID 108861617) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide.

Molecular Properties

Compound NameN-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide
PubChem CID108861617
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC NameN-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide
SMILESN#C/C(=C/NCCCNC=O)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H25N5O2/c20-13-18(14-21-7-4-8-22-16-25)19(26)24-11-9-23(10-12-24)15-17-5-2-1-3-6-17/h1-3,5-6,14,16,21H,4,7-12,15H2,(H,22,25)/b18-14-
InChIKeyDYTKMYHTWBUJQI-JXAWBTAJSA-N
XLogP0.46
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-hydroxypropylamino)prop-2-enenitrile
CID 108861571
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108861526
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(diethylamino)ethylamino]prop-2-enenitrile
CID 108861555
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enenitrile
CID 108861734
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861454
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861657
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,2-dimethoxyethylamino)prop-2-enenitrile
CID 108861631
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861725
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861447
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzonitrile
CID 108861421
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile
CID 108861392
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108861556

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide?
The IUPAC name of N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide (CID 108861617) is N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide.
What is the SMILES notation for N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide?
The canonical SMILES for N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide is N#C/C(=C/NCCCNC=O)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide?
The InChIKey is DYTKMYHTWBUJQI-JXAWBTAJSA-N. The full InChI is InChI=1S/C19H25N5O2/c20-13-18(14-21-7-4-8-22-16-25)19(26)24-11-9-23(10-12-24)15-17-5-2-1-3-6-17/h1-3,5-6,14,16,21H,4,7-12,15H2,(H,22,25)/b18-14-.
What are the key properties of N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide?
N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide has a molecular weight of 355.44 g/mol, XLogP of 0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide is sourced from PubChem (CID 108861617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).