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

C18H17ClN2O4 — CID 8967170

IUPAC7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C18H17ClN2O4/c1-20-17(22)12-5-3-11(4-6-12)9-21(2)18(23)13-7-14(19)16-15(8-13)24-10-25-16/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyUVQKMBMYJJIGHW-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.70
Rot. Bonds4

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

7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 8967170) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID8967170
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C18H17ClN2O4/c1-20-17(22)12-5-3-11(4-6-12)9-21(2)18(23)13-7-14(19)16-15(8-13)24-10-25-16/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyUVQKMBMYJJIGHW-UHFFFAOYSA-N
XLogP2.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8967446
7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39859557
4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide
CID 17443282
7-chloro-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 43063185
N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide
CID 46601534
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]naphthalene-2-carboxamide
CID 8964487
7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 115673508
4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
CID 43240410
6-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide
CID 41433756
N-(3-amino-2,2-dimethylpropyl)-7-chloro-N-methyl-1,3-benzodioxole-5-carboxamide
CID 119656709
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31791583

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 8967170) is 7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide is CNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c3c(c2)OCO3)cc1.
What is the InChIKey of 7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UVQKMBMYJJIGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-20-17(22)12-5-3-11(4-6-12)9-21(2)18(23)13-7-14(19)16-15(8-13)24-10-25-16/h3-8H,9-10H2,1-2H3,(H,20,22).
What are the key properties of 7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 360.80 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 8967170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).