3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide

C18H19ClN2O3 — CID 109022797

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide
SMILESCc1cc(Cl)ccc1NC(=O)CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19ClN2O3/c1-12-8-14(19)3-4-15(12)21-18(22)6-7-20-10-13-2-5-16-17(9-13)24-11-23-16/h2-5,8-9,20H,6-7,10-11H2,1H3,(H,21,22)
InChIKeyMWTUQXHMLYTVIX-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.50
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide

3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide (PubChem CID 109022797) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide
PubChem CID109022797
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide
SMILESCc1cc(Cl)ccc1NC(=O)CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19ClN2O3/c1-12-8-14(19)3-4-15(12)21-18(22)6-7-20-10-13-2-5-16-17(9-13)24-11-23-16/h2-5,8-9,20H,6-7,10-11H2,1H3,(H,21,22)
InChIKeyMWTUQXHMLYTVIX-UHFFFAOYSA-N
XLogP3.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide
CID 109022867
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide
CID 109022776
3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-methoxy-5-methylphenyl)propanamide
CID 109022810
N-(1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methylphenyl)oxamide
CID 7585438
3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide
CID 109022837
2-(1,3-benzodioxol-5-ylmethylamino)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 108998748
N-(5-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17492812
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methylphenyl)acetamide
CID 8745492
2-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorophenyl)acetamide
CID 41107875
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
CID 108947199
3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 109022844
N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methylanilino)acetamide
CID 26439030

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide (CID 109022797) is 3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide is Cc1cc(Cl)ccc1NC(=O)CCNCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide?
The InChIKey is MWTUQXHMLYTVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12-8-14(19)3-4-15(12)21-18(22)6-7-20-10-13-2-5-16-17(9-13)24-11-23-16/h2-5,8-9,20H,6-7,10-11H2,1H3,(H,21,22).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide?
3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide has a molecular weight of 346.81 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide is sourced from PubChem (CID 109022797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).