N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide

C18H19BrN2O3 — CID 109022653

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide
SMILESCc1ccc(NCCC(=O)NCc2ccc3c(c2)OCO3)cc1Br
InChIInChI=1S/C18H19BrN2O3/c1-12-2-4-14(9-15(12)19)20-7-6-18(22)21-10-13-3-5-16-17(8-13)24-11-23-16/h2-5,8-9,20H,6-7,10-11H2,1H3,(H,21,22)
InChIKeyPWEHBGOWQVECOG-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.60
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide (PubChem CID 109022653) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide
PubChem CID109022653
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide
SMILESCc1ccc(NCCC(=O)NCc2ccc3c(c2)OCO3)cc1Br
InChIInChI=1S/C18H19BrN2O3/c1-12-2-4-14(9-15(12)19)20-7-6-18(22)21-10-13-3-5-16-17(8-13)24-11-23-16/h2-5,8-9,20H,6-7,10-11H2,1H3,(H,21,22)
InChIKeyPWEHBGOWQVECOG-UHFFFAOYSA-N
XLogP3.60
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
CID 109022673
3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028209
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide
CID 109022658
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109022696
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide
CID 3357704
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
CID 720553
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8747978
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide (CID 109022653) is N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide is Cc1ccc(NCCC(=O)NCc2ccc3c(c2)OCO3)cc1Br.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide?
The InChIKey is PWEHBGOWQVECOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-12-2-4-14(9-15(12)19)20-7-6-18(22)21-10-13-3-5-16-17(8-13)24-11-23-16/h2-5,8-9,20H,6-7,10-11H2,1H3,(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide has a molecular weight of 391.27 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide is sourced from PubChem (CID 109022653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).