(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C16H20N4O2 — CID 108843685

IUPAC(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/NCc1cccc(CN)c1)C(=O)N1CCOCC1
InChIInChI=1S/C16H20N4O2/c17-9-13-2-1-3-14(8-13)11-19-12-15(10-18)16(21)20-4-6-22-7-5-20/h1-3,8,12,19H,4-7,9,11,17H2/b15-12-
InChIKeyLNGAPJROWFNPFY-QINSGFPZSA-N
MW300.36 g/mol
LogP0.50
Rot. Bonds5

About (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 108843685) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID108843685
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/NCc1cccc(CN)c1)C(=O)N1CCOCC1
InChIInChI=1S/C16H20N4O2/c17-9-13-2-1-3-14(8-13)11-19-12-15(10-18)16(21)20-4-6-22-7-5-20/h1-3,8,12,19H,4-7,9,11,17H2/b15-12-
InChIKeyLNGAPJROWFNPFY-QINSGFPZSA-N
XLogP0.50
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(morpholine-4-carbonyl)prop-2-enenitrile 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

(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863021
(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862471
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849279
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861725
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863891
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
CID 108832506
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile
CID 108838342
(Z)-2-(morpholine-4-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile
CID 108843747
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824388
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830343
3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid
CID 108843555

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 108843685) is (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile is N#C/C(=C/NCc1cccc(CN)c1)C(=O)N1CCOCC1.
What is the InChIKey of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is LNGAPJROWFNPFY-QINSGFPZSA-N. The full InChI is InChI=1S/C16H20N4O2/c17-9-13-2-1-3-14(8-13)11-19-12-15(10-18)16(21)20-4-6-22-7-5-20/h1-3,8,12,19H,4-7,9,11,17H2/b15-12-.
What are the key properties of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 300.36 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108843685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).