7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

C20H23ClN2O3 — CID 46455660

IUPAC7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C20H23ClN2O3/c1-13(2)23(3)11-15-7-5-4-6-14(15)10-22-20(24)16-8-17(21)19-18(9-16)25-12-26-19/h4-9,13H,10-12H2,1-3H3,(H,22,24)
InChIKeyWJYCIBNHZWPPEC-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.84
Rot. Bonds6

About 7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46455660) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46455660
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C20H23ClN2O3/c1-13(2)23(3)11-15-7-5-4-6-14(15)10-22-20(24)16-8-17(21)19-18(9-16)25-12-26-19/h4-9,13H,10-12H2,1-3H3,(H,22,24)
InChIKeyWJYCIBNHZWPPEC-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]benzamide
CID 46470339
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide
CID 51265230
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 32603914
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
3-bromo-5-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]benzamide
CID 46474128
N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide
CID 46601534
7-chloro-N'-methyl-N'-phenyl-1,3-benzodioxole-5-carbohydrazide
CID 9480093
7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 34730057
7-chloro-N-[(2R)-1-(furan-2-yl)propan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 51938287
7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 33248256

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 46455660) is 7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is CC(C)N(C)Cc1ccccc1CNC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WJYCIBNHZWPPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-13(2)23(3)11-15-7-5-4-6-14(15)10-22-20(24)16-8-17(21)19-18(9-16)25-12-26-19/h4-9,13H,10-12H2,1-3H3,(H,22,24).
What are the key properties of 7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 374.87 g/mol, XLogP of 3.84, 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-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46455660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).