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

C19H18ClN3O2 — CID 108860461

IUPAC(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N(CCO)Cc1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H18ClN3O2/c20-17-7-4-8-18(11-17)22-19(25)16(12-21)14-23(9-10-24)13-15-5-2-1-3-6-15/h1-8,11,14,24H,9-10,13H2,(H,22,25)/b16-14-
InChIKeyLLEBWNOMJLQMNR-PEZBUJJGSA-N
MW355.83 g/mol
LogP3.18
Rot. Bonds7

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

(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 108860461) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is (Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID108860461
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N(CCO)Cc1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H18ClN3O2/c20-17-7-4-8-18(11-17)22-19(25)16(12-21)14-23(9-10-24)13-15-5-2-1-3-6-15/h1-8,11,14,24H,9-10,13H2,(H,22,25)/b16-14-
InChIKeyLLEBWNOMJLQMNR-PEZBUJJGSA-N
XLogP3.18
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.18
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)-N-(3-acetylphenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
CID 108856767
(Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
CID 108818639
(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827409
(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824426
(Z)-N-(3-acetylphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108856766
3-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816126
(Z)-2-cyano-3-(dibenzylamino)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828890
N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide
CID 3759138
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
(Z)-3-[butyl(methyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860505
(Z)-N-(4-aminophenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108818087
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108827781

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 108860461) is (Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C/N(CCO)Cc1ccccc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is LLEBWNOMJLQMNR-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c20-17-7-4-8-18(11-17)22-19(25)16(12-21)14-23(9-10-24)13-15-5-2-1-3-6-15/h1-8,11,14,24H,9-10,13H2,(H,22,25)/b16-14-.
What are the key properties of (Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 355.83 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108860461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).