3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide

C26H26Cl2N2O4 — CID 23018715

IUPAC3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(C)CC(CC(OC)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H26Cl2N2O4/c1-30(15-19(13-23(32-2)33-3)16-9-10-21(27)22(28)12-16)26(31)24-20-8-6-5-7-17(20)11-18(14-29)25(24)34-4/h5-12,19,23H,13,15H2,1-4H3
InChIKeyGKWONGUTLCIZDP-UHFFFAOYSA-N
MW501.41 g/mol
LogP5.89
Rot. Bonds9

About 3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide

3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide (PubChem CID 23018715) has the molecular formula C26H26Cl2N2O4 and a molecular weight of 501.41 g/mol. Its IUPAC name is 3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
PubChem CID23018715
Molecular FormulaC26H26Cl2N2O4
Molecular Weight501.41 g/mol
Exact Mass500.13
IUPAC Name3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(C)CC(CC(OC)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H26Cl2N2O4/c1-30(15-19(13-23(32-2)33-3)16-9-10-21(27)22(28)12-16)26(31)24-20-8-6-5-7-17(20)11-18(14-29)25(24)34-4/h5-12,19,23H,13,15H2,1-4H3
InChIKeyGKWONGUTLCIZDP-UHFFFAOYSA-N
XLogP5.89
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-[[amino-(cyanoamino)methylidene]amino]-2-(3,4-dichlorophenyl)propyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 42618833
4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 22397022
(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 20794246
methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate
CID 58649594
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 18372261
N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide
CID 59088575
1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 58649590
1,2-dichloro-4-methylbenzene;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate
CID 142150757
N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide
CID 22397026
1,2-dichlorobenzene;ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-(4-oxobutyl)amino]acetate
CID 142150767
methyl 3-cyano-2-methoxynaphthalene-1-carboxylate
CID 11746770
N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide
CID 23018608

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide (CID 23018715) is 3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide is COc1c(C#N)cc2ccccc2c1C(=O)N(C)CC(CC(OC)OC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?
The InChIKey is GKWONGUTLCIZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O4/c1-30(15-19(13-23(32-2)33-3)16-9-10-21(27)22(28)12-16)26(31)24-20-8-6-5-7-17(20)11-18(14-29)25(24)34-4/h5-12,19,23H,13,15H2,1-4H3.
What are the key properties of 3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?
3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide has a molecular weight of 501.41 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(3,4-dichlorophenyl)-4,4-dimethoxybutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 23018715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).