(Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide

C19H18ClN3O2 — CID 108827743

IUPAC(Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N(C)Cc1ccccc1
InChIInChI=1S/C19H18ClN3O2/c1-23(12-14-6-4-3-5-7-14)13-15(11-21)19(24)22-17-10-16(20)8-9-18(17)25-2/h3-10,13H,12H2,1-2H3,(H,22,24)/b15-13-
InChIKeyBBURTNCTDGGFCK-SQFISAMPSA-N
MW355.83 g/mol
LogP3.83
Rot. Bonds6

About (Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide

(Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 108827743) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is (Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID108827743
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name(Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N(C)Cc1ccccc1
InChIInChI=1S/C19H18ClN3O2/c1-23(12-14-6-4-3-5-7-14)13-15(11-21)19(24)22-17-10-16(20)8-9-18(17)25-2/h3-10,13H,12H2,1-2H3,(H,22,24)/b15-13-
InChIKeyBBURTNCTDGGFCK-SQFISAMPSA-N
XLogP3.83
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.83
H-Bond Donors ≤ 51
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-(5-chloro-2-methoxyphenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108827781
(Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827645
(Z)-3-[benzyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852625
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797
(Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839635
(Z)-2-cyano-3-(dibenzylamino)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828890
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108827636
(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827711
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108827949
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108827631
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108827826

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide (CID 108827743) is (Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C(C#N)=C\N(C)Cc1ccccc1.
What is the InChIKey of (Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is BBURTNCTDGGFCK-SQFISAMPSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-23(12-14-6-4-3-5-7-14)13-15(11-21)19(24)22-17-10-16(20)8-9-18(17)25-2/h3-10,13H,12H2,1-2H3,(H,22,24)/b15-13-.
What are the key properties of (Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide?
(Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 355.83 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[benzyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108827743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).