(Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide

C21H23N3O — CID 108842126

IUPAC(Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide
SMILESCC(C)N(/C=C(/C#N)C(=O)NCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H23N3O/c1-17(2)24(15-19-11-7-4-8-12-19)16-20(13-22)21(25)23-14-18-9-5-3-6-10-18/h3-12,16-17H,14-15H2,1-2H3,(H,23,25)/b20-16-
InChIKeyLAQALAQLLSKPSA-SILNSSARSA-N
MW333.44 g/mol
LogP3.62
Rot. Bonds7

About (Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide

(Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide (PubChem CID 108842126) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide
PubChem CID108842126
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide
SMILESCC(C)N(/C=C(/C#N)C(=O)NCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H23N3O/c1-17(2)24(15-19-11-7-4-8-12-19)16-20(13-22)21(25)23-14-18-9-5-3-6-10-18/h3-12,16-17H,14-15H2,1-2H3,(H,23,25)/b20-16-
InChIKeyLAQALAQLLSKPSA-SILNSSARSA-N
XLogP3.62
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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(propan-2-yl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833215
(Z)-N-benzyl-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108842244
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836180
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839635
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855511
(Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827645
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852527
2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108844056
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838418
(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108842160
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108842349

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide (CID 108842126) is (Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide is CC(C)N(/C=C(/C#N)C(=O)NCc1ccccc1)Cc1ccccc1.
What is the InChIKey of (Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide?
The InChIKey is LAQALAQLLSKPSA-SILNSSARSA-N. The full InChI is InChI=1S/C21H23N3O/c1-17(2)24(15-19-11-7-4-8-12-19)16-20(13-22)21(25)23-14-18-9-5-3-6-10-18/h3-12,16-17H,14-15H2,1-2H3,(H,23,25)/b20-16-.
What are the key properties of (Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide?
(Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide has a molecular weight of 333.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108842126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).