N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide

C52H50Cl2N10 — CID 158431492

IUPACN-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide
SMILESCCCCN1c2cc(C)c(/N=C(\C#N)C(=C(C#N)C#N)c3ccc(Cl)cc3)cc2C(C)CC1(C)C.CCN(CC)c1ccc(/N=C(\C#N)C(=C(C#N)C#N)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C29H30ClN5.C23H20ClN5/c1-6-7-12-35-27-13-19(2)25(14-24(27)20(3)15-29(35,4)5)34-26(18-33)28(22(16-31)17-32)21-8-10-23(30)11-9-21;1-4-29(5-2)20-10-11-21(16(3)12-20)28-22(15-27)23(18(13-25)14-26)17-6-8-19(24)9-7-17/h8-11,13-14,20H,6-7,12,15H2,1-5H3;6-12H,4-5H2,1-3H3/b34-26+;28-22+
InChIKeyHBSCCUWPGPPKEW-BZDWPOOASA-N
MW885.95 g/mol
LogP13.23
Rot. Bonds12

About N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide

N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide (PubChem CID 158431492) has the molecular formula C52H50Cl2N10 and a molecular weight of 885.95 g/mol. Its IUPAC name is N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide.

Molecular Properties

Compound NameN-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide
PubChem CID158431492
Molecular FormulaC52H50Cl2N10
Molecular Weight885.95 g/mol
Exact Mass884.36
IUPAC NameN-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide
SMILESCCCCN1c2cc(C)c(/N=C(\C#N)C(=C(C#N)C#N)c3ccc(Cl)cc3)cc2C(C)CC1(C)C.CCN(CC)c1ccc(/N=C(\C#N)C(=C(C#N)C#N)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C29H30ClN5.C23H20ClN5/c1-6-7-12-35-27-13-19(2)25(14-24(27)20(3)15-29(35,4)5)34-26(18-33)28(22(16-31)17-32)21-8-10-23(30)11-9-21;1-4-29(5-2)20-10-11-21(16(3)12-20)28-22(15-27)23(18(13-25)14-26)17-6-8-19(24)9-7-17/h8-11,13-14,20H,6-7,12,15H2,1-5H3;6-12H,4-5H2,1-3H3/b34-26+;28-22+
InChIKeyHBSCCUWPGPPKEW-BZDWPOOASA-N
XLogP13.23
TPSA173.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.95
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide with MolForge

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Related Compounds

3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide
CID 19781376
(Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
CID 50862581
2,2,4,7-tetramethyl-6-nitroso-1-octyl-3,4-dihydroquinoline
CID 59079307
1-[(4R)-1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]-N-methylmethanamine
CID 125047281
2-(4-chlorophenyl)-N-[4-(diethylamino)-2-methylphenyl]-3,3-diisocyanoprop-2-enimidoyl isocyanide
CID 22095509
7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinoline-6-carbonitrile
CID 133202944
(Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
CID 50861778
N-(2,4-dichlorophenyl)-1-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50863596
dibutyl-[4-[1-[4-[[6-[[2-(4-chlorophenyl)-3-cyano-1,3-diisocyanoprop-2-enyl]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]-5-[4-[[6-[[2-(4-chlorophenyl)-1,3-dicyano-3-isocyanoprop-2-enyl]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 72612281
(4R)-1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonitrile
CID 125047022
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863635
N,N-diethyl-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline
CID 50861679

Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide?
The IUPAC name of N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide (CID 158431492) is N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide.
What is the SMILES notation for N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide?
The canonical SMILES for N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide is CCCCN1c2cc(C)c(/N=C(\C#N)C(=C(C#N)C#N)c3ccc(Cl)cc3)cc2C(C)CC1(C)C.CCN(CC)c1ccc(/N=C(\C#N)C(=C(C#N)C#N)c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide?
The InChIKey is HBSCCUWPGPPKEW-BZDWPOOASA-N. The full InChI is InChI=1S/C29H30ClN5.C23H20ClN5/c1-6-7-12-35-27-13-19(2)25(14-24(27)20(3)15-29(35,4)5)34-26(18-33)28(22(16-31)17-32)21-8-10-23(30)11-9-21;1-4-29(5-2)20-10-11-21(16(3)12-20)28-22(15-27)23(18(13-25)14-26)17-6-8-19(24)9-7-17/h8-11,13-14,20H,6-7,12,15H2,1-5H3;6-12H,4-5H2,1-3H3/b34-26+;28-22+.
What are the key properties of N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide?
N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide has a molecular weight of 885.95 g/mol, XLogP of 13.23, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-(4-chlorophenyl)-3,3-dicyanoprop-2-enimidoyl cyanide;2-(4-chlorophenyl)-3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]prop-2-enimidoyl cyanide is sourced from PubChem (CID 158431492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).