(Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide

C21H21N3O3 — CID 108856767

IUPAC(Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N(CCO)Cc2ccccc2)c1
InChIInChI=1S/C21H21N3O3/c1-16(26)18-8-5-9-20(12-18)23-21(27)19(13-22)15-24(10-11-25)14-17-6-3-2-4-7-17/h2-9,12,15,25H,10-11,14H2,1H3,(H,23,27)/b19-15-
InChIKeyVQPGMWJBAUZMOI-CYVLTUHYSA-N
MW363.42 g/mol
LogP2.73
Rot. Bonds8

About (Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide

(Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide (PubChem CID 108856767) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
PubChem CID108856767
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N(CCO)Cc2ccccc2)c1
InChIInChI=1S/C21H21N3O3/c1-16(26)18-8-5-9-20(12-18)23-21(27)19(13-22)15-24(10-11-25)14-17-6-3-2-4-7-17/h2-9,12,15,25H,10-11,14H2,1H3,(H,23,27)/b19-15-
InChIKeyVQPGMWJBAUZMOI-CYVLTUHYSA-N
XLogP2.73
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.73
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'}

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Related Compounds

(Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108856766
(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860461
(Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
CID 108818639
3-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816126
(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827409
(Z)-N-(3-acetylphenyl)-2-cyano-3-(diethylamino)prop-2-enamide
CID 108856788
(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824426
(Z)-N-(4-aminophenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108818087
(Z)-N-(4-aminophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108818084
(Z)-2-cyano-3-(dibenzylamino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849689
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837436

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide (CID 108856767) is (Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\N(CCO)Cc2ccccc2)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide?
The InChIKey is VQPGMWJBAUZMOI-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-16(26)18-8-5-9-20(12-18)23-21(27)19(13-22)15-24(10-11-25)14-17-6-3-2-4-7-17/h2-9,12,15,25H,10-11,14H2,1H3,(H,23,27)/b19-15-.
What are the key properties of (Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide?
(Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide has a molecular weight of 363.42 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108856767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).