(Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide

C21H22N4O3 — CID 108818639

IUPAC(Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\N(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C21H22N4O3/c1-16(27)23-19-7-9-20(10-8-19)24-21(28)18(13-22)15-25(11-12-26)14-17-5-3-2-4-6-17/h2-10,15,26H,11-12,14H2,1H3,(H,23,27)(H,24,28)/b18-15-
InChIKeyIYTFELUYLJORKO-SDXDJHTJSA-N
MW378.43 g/mol
LogP2.49
Rot. Bonds8

About (Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide

(Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide (PubChem CID 108818639) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
PubChem CID108818639
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\N(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C21H22N4O3/c1-16(27)23-19-7-9-20(10-8-19)24-21(28)18(13-22)15-25(11-12-26)14-17-5-3-2-4-6-17/h2-10,15,26H,11-12,14H2,1H3,(H,23,27)(H,24,28)/b18-15-
InChIKeyIYTFELUYLJORKO-SDXDJHTJSA-N
XLogP2.49
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.49
H-Bond Donors ≤ 53
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)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827409
(Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
CID 108856767
(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860461
(Z)-N-(4-aminophenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108818087
(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824426
(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-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820694
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849686
(Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108856766
(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837436
(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853049

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide (CID 108818639) is (Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide is CC(=O)Nc1ccc(NC(=O)/C(C#N)=C\N(CCO)Cc2ccccc2)cc1.
What is the InChIKey of (Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide?
The InChIKey is IYTFELUYLJORKO-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-16(27)23-19-7-9-20(10-8-19)24-21(28)18(13-22)15-25(11-12-26)14-17-5-3-2-4-6-17/h2-10,15,26H,11-12,14H2,1H3,(H,23,27)(H,24,28)/b18-15-.
What are the key properties of (Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide?
(Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108818639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).