N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide

C16H13ClN2O4 — CID 46601534

IUPACN-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1ccc(CNC(=O)c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H13ClN2O4/c17-12-5-11(6-13-14(12)23-8-22-13)16(21)19-7-9-1-3-10(4-2-9)15(18)20/h1-6H,7-8H2,(H2,18,20)(H,19,21)
InChIKeyOCCUUBNSLMIRJQ-UHFFFAOYSA-N
MW332.74 g/mol
LogP2.10
Rot. Bonds4

About N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide

N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide (PubChem CID 46601534) has the molecular formula C16H13ClN2O4 and a molecular weight of 332.74 g/mol. Its IUPAC name is N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide
PubChem CID46601534
Molecular FormulaC16H13ClN2O4
Molecular Weight332.74 g/mol
Exact Mass332.06
IUPAC NameN-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1ccc(CNC(=O)c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H13ClN2O4/c17-12-5-11(6-13-14(12)23-8-22-13)16(21)19-7-9-1-3-10(4-2-9)15(18)20/h1-6H,7-8H2,(H2,18,20)(H,19,21)
InChIKeyOCCUUBNSLMIRJQ-UHFFFAOYSA-N
XLogP2.10
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 33248256
5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27540023
5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 42008082
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 103879196
7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 8967170

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide (CID 46601534) is N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide is NC(=O)c1ccc(CNC(=O)c2cc(Cl)c3c(c2)OCO3)cc1.
What is the InChIKey of N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide?
The InChIKey is OCCUUBNSLMIRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4/c17-12-5-11(6-13-14(12)23-8-22-13)16(21)19-7-9-1-3-10(4-2-9)15(18)20/h1-6H,7-8H2,(H2,18,20)(H,19,21).
What are the key properties of N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide?
N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide has a molecular weight of 332.74 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46601534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).