(Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

C19H18ClN3O — CID 108839635

IUPAC(Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESCN(/C=C(/C#N)C(=O)NCc1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C19H18ClN3O/c1-23(13-16-5-3-2-4-6-16)14-17(11-21)19(24)22-12-15-7-9-18(20)10-8-15/h2-10,14H,12-13H2,1H3,(H,22,24)/b17-14-
InChIKeyZTXGWMUNZOJUHJ-VKAVYKQESA-N
MW339.83 g/mol
LogP3.50
Rot. Bonds6

About (Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

(Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (PubChem CID 108839635) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is (Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
PubChem CID108839635
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name(Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESCN(/C=C(/C#N)C(=O)NCc1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C19H18ClN3O/c1-23(13-16-5-3-2-4-6-16)14-17(11-21)19(24)22-12-15-7-9-18(20)10-8-15/h2-10,14H,12-13H2,1H3,(H,22,24)/b17-14-
InChIKeyZTXGWMUNZOJUHJ-VKAVYKQESA-N
XLogP3.50
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.50
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)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108839702
2-[[(Z)-3-[benzyl(methyl)amino]-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108844056
(Z)-N-benzyl-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108842244
(Z)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide
CID 108842126
(Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827743
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839559
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108839743
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 2364643
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108839715
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108839528

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (CID 108839635) is (Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is CN(/C=C(/C#N)C(=O)NCc1ccc(Cl)cc1)Cc1ccccc1.
What is the InChIKey of (Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The InChIKey is ZTXGWMUNZOJUHJ-VKAVYKQESA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-23(13-16-5-3-2-4-6-16)14-17(11-21)19(24)22-12-15-7-9-18(20)10-8-15/h2-10,14H,12-13H2,1H3,(H,22,24)/b17-14-.
What are the key properties of (Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
(Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide has a molecular weight of 339.83 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108839635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).