(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide

C18H19BrN2O3 — CID 2652780

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide
SMILESCc1cc(N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)ccc1Br
InChIInChI=1S/C18H19BrN2O3/c1-11-7-14(4-5-15(11)19)21-12(2)18(22)20-9-13-3-6-16-17(8-13)24-10-23-16/h3-8,12,21H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyRJATUZUECRANLX-LBPRGKRZSA-N
MW391.27 g/mol
LogP3.60
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide (PubChem CID 2652780) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide
PubChem CID2652780
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide
SMILESCc1cc(N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)ccc1Br
InChIInChI=1S/C18H19BrN2O3/c1-11-7-14(4-5-15(11)19)21-12(2)18(22)20-9-13-3-6-16-17(8-13)24-10-23-16/h3-8,12,21H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyRJATUZUECRANLX-LBPRGKRZSA-N
XLogP3.60
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
CID 720553
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide
CID 54382320
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 8640135
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide
CID 40973919
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide
CID 109022653

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide (CID 2652780) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide is Cc1cc(N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)ccc1Br.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide?
The InChIKey is RJATUZUECRANLX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-11-7-14(4-5-15(11)19)21-12(2)18(22)20-9-13-3-6-16-17(8-13)24-10-23-16/h3-8,12,21H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide has a molecular weight of 391.27 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide is sourced from PubChem (CID 2652780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).