(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide

C18H26N6O — CID 108863891

IUPAC(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESN#C/C(=C/NCc1cccc(CN)c1)C(=O)NCCN1CCNCC1
InChIInChI=1S/C18H26N6O/c19-11-15-2-1-3-16(10-15)13-22-14-17(12-20)18(25)23-6-9-24-7-4-21-5-8-24/h1-3,10,14,21-22H,4-9,11,13,19H2,(H,23,25)/b17-14-
InChIKeyGXMNBHINBGHZGI-VKAVYKQESA-N
MW342.45 g/mol
LogP-0.34
Rot. Bonds8

About (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide

(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide (PubChem CID 108863891) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
PubChem CID108863891
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESN#C/C(=C/NCc1cccc(CN)c1)C(=O)NCCN1CCNCC1
InChIInChI=1S/C18H26N6O/c19-11-15-2-1-3-16(10-15)13-22-14-17(12-20)18(25)23-6-9-24-7-4-21-5-8-24/h1-3,10,14,21-22H,4-9,11,13,19H2,(H,23,25)/b17-14-
InChIKeyGXMNBHINBGHZGI-VKAVYKQESA-N
XLogP-0.34
TPSA106.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide with MolForge

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Related Compounds

(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863021
methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate
CID 108864271
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829225
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108864101
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864175
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836279
(Z)-2-cyano-3-(2-methoxyethylamino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863711
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843685
(Z)-2-cyano-3-(2,4-dichloroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863687
(Z)-2-cyano-3-(2,5-difluoroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864251
(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-piperazin-1-ylethylamino)prop-2-enamide
CID 108838883

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide (CID 108863891) is (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide is N#C/C(=C/NCc1cccc(CN)c1)C(=O)NCCN1CCNCC1.
What is the InChIKey of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The InChIKey is GXMNBHINBGHZGI-VKAVYKQESA-N. The full InChI is InChI=1S/C18H26N6O/c19-11-15-2-1-3-16(10-15)13-22-14-17(12-20)18(25)23-6-9-24-7-4-21-5-8-24/h1-3,10,14,21-22H,4-9,11,13,19H2,(H,23,25)/b17-14-.
What are the key properties of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide?
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide has a molecular weight of 342.45 g/mol, XLogP of -0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 108863891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).