N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide

C24H21Cl2N3O2 — CID 22397026

IUPACN-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide
SMILESCCc1c(C#N)cc2ccccc2c1C(=O)NCC(CC(N)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H21Cl2N3O2/c1-2-18-16(12-27)9-15-5-3-4-6-19(15)23(18)24(31)29-13-17(11-22(28)30)14-7-8-20(25)21(26)10-14/h3-10,17H,2,11,13H2,1H3,(H2,28,30)(H,29,31)
InChIKeyVGRWJSKXGMDNAK-UHFFFAOYSA-N
MW454.36 g/mol
LogP4.97
Rot. Bonds7

About N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide

N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide (PubChem CID 22397026) has the molecular formula C24H21Cl2N3O2 and a molecular weight of 454.36 g/mol. Its IUPAC name is N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide
PubChem CID22397026
Molecular FormulaC24H21Cl2N3O2
Molecular Weight454.36 g/mol
Exact Mass453.10
IUPAC NameN-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide
SMILESCCc1c(C#N)cc2ccccc2c1C(=O)NCC(CC(N)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H21Cl2N3O2/c1-2-18-16(12-27)9-15-5-3-4-6-19(15)23(18)24(31)29-13-17(11-22(28)30)14-7-8-20(25)21(26)10-14/h3-10,17H,2,11,13H2,1H3,(H2,28,30)(H,29,31)
InChIKeyVGRWJSKXGMDNAK-UHFFFAOYSA-N
XLogP4.97
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide?
The IUPAC name of N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide (CID 22397026) is N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide.
What is the SMILES notation for N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide?
The canonical SMILES for N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide is CCc1c(C#N)cc2ccccc2c1C(=O)NCC(CC(N)=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide?
The InChIKey is VGRWJSKXGMDNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2/c1-2-18-16(12-27)9-15-5-3-4-6-19(15)23(18)24(31)29-13-17(11-22(28)30)14-7-8-20(25)21(26)10-14/h3-10,17H,2,11,13H2,1H3,(H2,28,30)(H,29,31).
What are the key properties of N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide?
N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide has a molecular weight of 454.36 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide is sourced from PubChem (CID 22397026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).