N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide

C18H19ClN2O3 — CID 51167371

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCO2)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O3/c1-12(21(2)10-13-4-3-5-14(19)8-13)18(22)20-15-6-7-16-17(9-15)24-11-23-16/h3-9,12H,10-11H2,1-2H3,(H,20,22)
InChIKeyNKQYOBQPLUCHGW-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.53
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide

N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide (PubChem CID 51167371) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide
PubChem CID51167371
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCO2)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O3/c1-12(21(2)10-13-4-3-5-14(19)8-13)18(22)20-15-6-7-16-17(9-15)24-11-23-16/h3-9,12H,10-11H2,1-2H3,(H,20,22)
InChIKeyNKQYOBQPLUCHGW-UHFFFAOYSA-N
XLogP3.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 8517560
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46561693
(2R)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8516621
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 9357555
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517821
(2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide
CID 9357109
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)propanamide
CID 8747232
(2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide
CID 8746326
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,3-dichlorophenyl)propanamide
CID 40797726
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3,4-dimethoxyphenyl)propanamide
CID 26374826
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methylphenyl)propanamide
CID 26374871
2-[(3-chlorophenyl)methyl-methylamino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 42893690

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide (CID 51167371) is N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide is CC(C(=O)Nc1ccc2c(c1)OCO2)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide?
The InChIKey is NKQYOBQPLUCHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12(21(2)10-13-4-3-5-14(19)8-13)18(22)20-15-6-7-16-17(9-15)24-11-23-16/h3-9,12H,10-11H2,1-2H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide?
N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide has a molecular weight of 346.81 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 51167371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).