(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide

C22H26N4O — CID 108849279

IUPAC(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\NCc1cccc(CN)c1
InChIInChI=1S/C22H26N4O/c1-3-18-9-6-10-19(4-2)21(18)26-22(27)20(13-24)15-25-14-17-8-5-7-16(11-17)12-23/h5-11,15,25H,3-4,12,14,23H2,1-2H3,(H,26,27)/b20-15-
InChIKeyMCUDMJPXKYGTJV-HKWRFOASSA-N
MW362.48 g/mol
LogP3.41
Rot. Bonds8

About (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide

(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide (PubChem CID 108849279) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
PubChem CID108849279
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\NCc1cccc(CN)c1
InChIInChI=1S/C22H26N4O/c1-3-18-9-6-10-19(4-2)21(18)26-22(27)20(13-24)15-25-14-17-8-5-7-16(11-17)12-23/h5-11,15,25H,3-4,12,14,23H2,1-2H3,(H,26,27)/b20-15-
InChIKeyMCUDMJPXKYGTJV-HKWRFOASSA-N
XLogP3.41
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108849303
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824388
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108849486
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108850692
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852626
ethyl 3-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108849464
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829225
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849305
(Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849148
(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851340
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843685

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide (CID 108849279) is (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide is CCc1cccc(CC)c1NC(=O)/C(C#N)=C\NCc1cccc(CN)c1.
What is the InChIKey of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The InChIKey is MCUDMJPXKYGTJV-HKWRFOASSA-N. The full InChI is InChI=1S/C22H26N4O/c1-3-18-9-6-10-19(4-2)21(18)26-22(27)20(13-24)15-25-14-17-8-5-7-16(11-17)12-23/h5-11,15,25H,3-4,12,14,23H2,1-2H3,(H,26,27)/b20-15-.
What are the key properties of (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide has a molecular weight of 362.48 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide is sourced from PubChem (CID 108849279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).