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

C21H22N4O3 — CID 108818638

IUPAC(Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
SMILESCC(=O)N(C(=O)/C(C#N)=C\N(CCO)Cc1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C21H22N4O3/c1-16(27)25(20-9-7-19(23)8-10-20)21(28)18(13-22)15-24(11-12-26)14-17-5-3-2-4-6-17/h2-10,15,26H,11-12,14,23H2,1H3/b18-15-
InChIKeyANZNSZCXAKHGMQ-SDXDJHTJSA-N
MW378.43 g/mol
LogP2.05
Rot. Bonds7

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

(Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide (PubChem CID 108818638) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
PubChem CID108818638
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
SMILESCC(=O)N(C(=O)/C(C#N)=C\N(CCO)Cc1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C21H22N4O3/c1-16(27)25(20-9-7-19(23)8-10-20)21(28)18(13-22)15-24(11-12-26)14-17-5-3-2-4-6-17/h2-10,15,26H,11-12,14,23H2,1H3/b18-15-
InChIKeyANZNSZCXAKHGMQ-SDXDJHTJSA-N
XLogP2.05
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
CID 108818639
(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
ethyl N-[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
CID 108819018
(Z)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
CID 108856767
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108818688
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108818550
(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827409
(Z)-N-(4-aminophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108818084
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108818296
(Z)-N-acetyl-N-(4-aminophenyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108818956
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108818586

Frequently Asked Questions

What is the IUPAC name of (Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide (CID 108818638) is (Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide is CC(=O)N(C(=O)/C(C#N)=C\N(CCO)Cc1ccccc1)c1ccc(N)cc1.
What is the InChIKey of (Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide?
The InChIKey is ANZNSZCXAKHGMQ-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-16(27)25(20-9-7-19(23)8-10-20)21(28)18(13-22)15-24(11-12-26)14-17-5-3-2-4-6-17/h2-10,15,26H,11-12,14,23H2,1H3/b18-15-.
What are the key properties of (Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide?
(Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-acetyl-N-(4-aminophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108818638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).