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

C19H21ClN2O3 — CID 51265230

IUPAC7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)C(CNC(=O)c1cc(Cl)c2c(c1)OCO2)Cc1ccccc1
InChIInChI=1S/C19H21ClN2O3/c1-22(2)15(8-13-6-4-3-5-7-13)11-21-19(23)14-9-16(20)18-17(10-14)24-12-25-18/h3-7,9-10,15H,8,11-12H2,1-2H3,(H,21,23)
InChIKeyXBBFILGMOHIKSE-UHFFFAOYSA-N
MW360.84 g/mol
LogP2.97
Rot. Bonds6

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

7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 51265230) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide
PubChem CID51265230
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)C(CNC(=O)c1cc(Cl)c2c(c1)OCO2)Cc1ccccc1
InChIInChI=1S/C19H21ClN2O3/c1-22(2)15(8-13-6-4-3-5-7-13)11-21-19(23)14-9-16(20)18-17(10-14)24-12-25-18/h3-7,9-10,15H,8,11-12H2,1-2H3,(H,21,23)
InChIKeyXBBFILGMOHIKSE-UHFFFAOYSA-N
XLogP2.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 52.97
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
2,6-dichloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide
CID 86918031
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46422139
7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 46455660
2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]pyridine-4-carboxamide
CID 51111727
methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 103879196
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
2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-5-methylsulfanylbenzamide
CID 51150496
N-[2-(dimethylamino)-3-phenylpropyl]-3-iodobenzamide
CID 42907096
2,5-dichloro-N-[2-(dimethylamino)-3-phenylpropyl]thiophene-3-carboxamide
CID 51251317

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide (CID 51265230) is 7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide is CN(C)C(CNC(=O)c1cc(Cl)c2c(c1)OCO2)Cc1ccccc1.
What is the InChIKey of 7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XBBFILGMOHIKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-22(2)15(8-13-6-4-3-5-7-13)11-21-19(23)14-9-16(20)18-17(10-14)24-12-25-18/h3-7,9-10,15H,8,11-12H2,1-2H3,(H,21,23).
What are the key properties of 7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 360.84 g/mol, XLogP of 2.97, 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)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 51265230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).