N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide

C18H18ClNO3 — CID 55902915

IUPACN-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide
SMILESCC(C)(CNC(=O)c1cccc2c1OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-18(2,12-6-8-13(19)9-7-12)10-20-17(21)14-4-3-5-15-16(14)23-11-22-15/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyQNSAPKGYROLSGH-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.78
Rot. Bonds4

About N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide

N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 55902915) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide
PubChem CID55902915
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC NameN-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide
SMILESCC(C)(CNC(=O)c1cccc2c1OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-18(2,12-6-8-13(19)9-7-12)10-20-17(21)14-4-3-5-15-16(14)23-11-22-15/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyQNSAPKGYROLSGH-UHFFFAOYSA-N
XLogP3.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid
CID 110834795
(2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid
CID 97233952
N-(3-methoxypropyl)-1,3-benzodioxole-4-carboxamide
CID 110699403
2-(1,3-benzodioxol-4-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 110851438
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide
CID 56502637
N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106145351
N-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-benzodioxole-4-carboxamide
CID 55855159
(4-chlorophenyl) 1,3-benzodioxole-4-carboxylate
CID 55861825
2-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylpropanamide
CID 110460951
N-[2-(4-chlorophenyl)-2-methylpropyl]-2-thiophen-2-ylacetamide
CID 47317277
N-(3-chloro-4-fluorophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699491
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide
CID 71882151

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide (CID 55902915) is N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide is CC(C)(CNC(=O)c1cccc2c1OCO2)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is QNSAPKGYROLSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-18(2,12-6-8-13(19)9-7-12)10-20-17(21)14-4-3-5-15-16(14)23-11-22-15/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide?
N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 331.80 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55902915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).