6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride

C28H38Cl2N2O5 — CID 173408302

IUPAC6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride
SMILESCOc1ccc(CN(C)C(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)C(=O)Cl)cc1OC.Cl
InChIInChI=1S/C28H37ClN2O5.ClH/c1-19(2)28(18-30,21-11-13-24(34-5)26(16-21)36-7)14-8-9-22(27(29)32)31(3)17-20-10-12-23(33-4)25(15-20)35-6;/h10-13,15-16,19,22H,8-9,14,17H2,1-7H3;1H
InChIKeyKUULHOSAZQTWMT-UHFFFAOYSA-N
MW553.53 g/mol
LogP6.00
Rot. Bonds14

About 6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride

6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride (PubChem CID 173408302) has the molecular formula C28H38Cl2N2O5 and a molecular weight of 553.53 g/mol. Its IUPAC name is 6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride.

Molecular Properties

Compound Name6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride
PubChem CID173408302
Molecular FormulaC28H38Cl2N2O5
Molecular Weight553.53 g/mol
Exact Mass552.22
IUPAC Name6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride
SMILESCOc1ccc(CN(C)C(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)C(=O)Cl)cc1OC.Cl
InChIInChI=1S/C28H37ClN2O5.ClH/c1-19(2)28(18-30,21-11-13-24(34-5)26(16-21)36-7)14-8-9-22(27(29)32)31(3)17-20-10-12-23(33-4)25(15-20)35-6;/h10-13,15-16,19,22H,8-9,14,17H2,1-7H3;1H
InChIKeyKUULHOSAZQTWMT-UHFFFAOYSA-N
XLogP6.00
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 6429774
tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate
CID 70442204
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
CID 145475505
(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659
2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
CID 24834485
(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273

Frequently Asked Questions

What is the IUPAC name of 6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride?
The IUPAC name of 6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride (CID 173408302) is 6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride.
What is the SMILES notation for 6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride?
The canonical SMILES for 6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride is COc1ccc(CN(C)C(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)C(=O)Cl)cc1OC.Cl.
What is the InChIKey of 6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride?
The InChIKey is KUULHOSAZQTWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O5.ClH/c1-19(2)28(18-30,21-11-13-24(34-5)26(16-21)36-7)14-8-9-22(27(29)32)31(3)17-20-10-12-23(33-4)25(15-20)35-6;/h10-13,15-16,19,22H,8-9,14,17H2,1-7H3;1H.
What are the key properties of 6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride?
6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride has a molecular weight of 553.53 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride is sourced from PubChem (CID 173408302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).