7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide

C20H23ClN2O3 — CID 46422139

IUPAC7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCc1ccc(C(CNC(=O)c2cc(Cl)c3c(c2)OCO3)N(C)C)cc1
InChIInChI=1S/C20H23ClN2O3/c1-4-13-5-7-14(8-6-13)17(23(2)3)11-22-20(24)15-9-16(21)19-18(10-15)25-12-26-19/h5-10,17H,4,11-12H2,1-3H3,(H,22,24)
InChIKeyXXUWNCOZACBSJN-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.66
Rot. Bonds6

About 7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46422139) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46422139
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCc1ccc(C(CNC(=O)c2cc(Cl)c3c(c2)OCO3)N(C)C)cc1
InChIInChI=1S/C20H23ClN2O3/c1-4-13-5-7-14(8-6-13)17(23(2)3)11-22-20(24)15-9-16(21)19-18(10-15)25-12-26-19/h5-10,17H,4,11-12H2,1-3H3,(H,22,24)
InChIKeyXXUWNCOZACBSJN-UHFFFAOYSA-N
XLogP3.66
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide
CID 51265230
6-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55406860
6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46522593
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dichlorobenzamide
CID 110287451
methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 103879196
6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46437367
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
2-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4,5-difluorobenzamide
CID 55370135
N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide
CID 46601534

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 46422139) is 7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is CCc1ccc(C(CNC(=O)c2cc(Cl)c3c(c2)OCO3)N(C)C)cc1.
What is the InChIKey of 7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XXUWNCOZACBSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-4-13-5-7-14(8-6-13)17(23(2)3)11-22-20(24)15-9-16(21)19-18(10-15)25-12-26-19/h5-10,17H,4,11-12H2,1-3H3,(H,22,24).
What are the key properties of 7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 374.87 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46422139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).