(Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide

C19H23N3O — CID 99887437

IUPAC(Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide
SMILESCNC(=O)/C(C#N)=C\c1cc2c(cc1C)N(C)C(C)(C)C=C2C
InChIInChI=1S/C19H23N3O/c1-12-7-17-16(13(2)10-19(3,4)22(17)6)9-14(12)8-15(11-20)18(23)21-5/h7-10H,1-6H3,(H,21,23)/b15-8-
InChIKeyBSCATTLJUYXBJA-NVNXTCNLSA-N
MW309.41 g/mol
LogP3.28
Rot. Bonds2

About (Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide

(Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide (PubChem CID 99887437) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is (Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide
PubChem CID99887437
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name(Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide
SMILESCNC(=O)/C(C#N)=C\c1cc2c(cc1C)N(C)C(C)(C)C=C2C
InChIInChI=1S/C19H23N3O/c1-12-7-17-16(13(2)10-19(3,4)22(17)6)9-14(12)8-15(11-20)18(23)21-5/h7-10H,1-6H3,(H,21,23)/b15-8-
InChIKeyBSCATTLJUYXBJA-NVNXTCNLSA-N
XLogP3.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide
CID 50864502
(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide
CID 50865185
(E)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)-N-methylprop-2-enamide
CID 50865815
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865981
(Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 99887779
(E)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)-N-(4-methylphenyl)prop-2-enamide
CID 50865276
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865313
(Z)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-phenylprop-2-enamide
CID 99888309
(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 50865149
(Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 99887780
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865916
(E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide
CID 50866533

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide (CID 99887437) is (Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide is CNC(=O)/C(C#N)=C\c1cc2c(cc1C)N(C)C(C)(C)C=C2C.
What is the InChIKey of (Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide?
The InChIKey is BSCATTLJUYXBJA-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H23N3O/c1-12-7-17-16(13(2)10-19(3,4)22(17)6)9-14(12)8-15(11-20)18(23)21-5/h7-10H,1-6H3,(H,21,23)/b15-8-.
What are the key properties of (Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide?
(Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide has a molecular weight of 309.41 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 99887437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).