3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide

C19H22N2O3 — CID 109022776

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide
SMILESCc1cc(C)cc(NC(=O)CCNCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H22N2O3/c1-13-7-14(2)9-16(8-13)21-19(22)5-6-20-11-15-3-4-17-18(10-15)24-12-23-17/h3-4,7-10,20H,5-6,11-12H2,1-2H3,(H,21,22)
InChIKeyULVYUJWXPBMZFQ-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.15
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide

3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide (PubChem CID 109022776) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide
PubChem CID109022776
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide
SMILESCc1cc(C)cc(NC(=O)CCNCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H22N2O3/c1-13-7-14(2)9-16(8-13)21-19(22)5-6-20-11-15-3-4-17-18(10-15)24-12-23-17/h3-4,7-10,20H,5-6,11-12H2,1-2H3,(H,21,22)
InChIKeyULVYUJWXPBMZFQ-UHFFFAOYSA-N
XLogP3.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.15
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-(2-methoxy-5-methylphenyl)propanamide
CID 109022810
3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide
CID 109022837
3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109022797
3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 109022844
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
N-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109022575
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide
CID 108998771
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate
CID 109022741

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide (CID 109022776) is 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide is Cc1cc(C)cc(NC(=O)CCNCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide?
The InChIKey is ULVYUJWXPBMZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-13-7-14(2)9-16(8-13)21-19(22)5-6-20-11-15-3-4-17-18(10-15)24-12-23-17/h3-4,7-10,20H,5-6,11-12H2,1-2H3,(H,21,22).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide?
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide has a molecular weight of 326.40 g/mol, XLogP of 3.15, 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-(3,5-dimethylphenyl)propanamide is sourced from PubChem (CID 109022776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).