(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide

C16H20N4O2 — CID 108840132

IUPAC(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)NC(C)c1ccccc1)CCN
InChIInChI=1S/C16H20N4O2/c1-12(14-6-4-3-5-7-14)19-16(22)15(10-18)11-20(9-8-17)13(2)21/h3-7,11-12H,8-9,17H2,1-2H3,(H,19,22)/b15-11-
InChIKeyQASAKEJFYYBACC-PTNGSMBKSA-N
MW300.36 g/mol
LogP1.08
Rot. Bonds6

About (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide

(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide (PubChem CID 108840132) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
PubChem CID108840132
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(=O)N(/C=C(/C#N)C(=O)NC(C)c1ccccc1)CCN
InChIInChI=1S/C16H20N4O2/c1-12(14-6-4-3-5-7-14)19-16(22)15(10-18)11-20(9-8-17)13(2)21/h3-7,11-12H,8-9,17H2,1-2H3,(H,19,22)/b15-11-
InChIKeyQASAKEJFYYBACC-PTNGSMBKSA-N
XLogP1.08
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
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

(Z)-2-cyano-3-(dibutylamino)-N-(1-phenylethyl)prop-2-enamide
CID 108840054
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(1-phenylethyl)prop-2-enamide
CID 108840055
(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108839976
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843438
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate
CID 108840195
(Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide
CID 108840497
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
(Z)-2-cyano-3-(2,3-dichlorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132761154
(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108839983

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide (CID 108840132) is (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide is CC(=O)N(/C=C(/C#N)C(=O)NC(C)c1ccccc1)CCN.
What is the InChIKey of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is QASAKEJFYYBACC-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12(14-6-4-3-5-7-14)19-16(22)15(10-18)11-20(9-8-17)13(2)21/h3-7,11-12H,8-9,17H2,1-2H3,(H,19,22)/b15-11-.
What are the key properties of (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
(Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 300.36 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[acetyl(2-aminoethyl)amino]-2-cyano-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 108840132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).