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

C19H21BrN2O4 — CID 40938280

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(Br)cc1CN(C)[C@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21BrN2O4/c1-12(22(2)10-13-8-14(20)4-6-16(13)24-3)19(23)21-15-5-7-17-18(9-15)26-11-25-17/h4-9,12H,10-11H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyVKEZKZOYHZRQRV-GFCCVEGCSA-N
MW421.29 g/mol
LogP3.65
Rot. Bonds6

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

(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide (PubChem CID 40938280) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide
PubChem CID40938280
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(Br)cc1CN(C)[C@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21BrN2O4/c1-12(22(2)10-13-8-14(20)4-6-16(13)24-3)19(23)21-15-5-7-17-18(9-15)26-11-25-17/h4-9,12H,10-11H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyVKEZKZOYHZRQRV-GFCCVEGCSA-N
XLogP3.65
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3,4-dimethoxyphenyl)propanamide
CID 26374826
(2R)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8516621
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyanophenyl)propanamide
CID 17391982
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517821
(2S)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(2-methylpropyl)propanamide
CID 52519987
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 8517560
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 7500220
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 9357555
N-(1,3-benzodioxol-5-yl)-4-bromo-2-methoxybenzamide
CID 78987803
N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide
CID 51167371
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049649
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide (CID 40938280) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide is COc1ccc(Br)cc1CN(C)[C@H](C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide?
The InChIKey is VKEZKZOYHZRQRV-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-12(22(2)10-13-8-14(20)4-6-16(13)24-3)19(23)21-15-5-7-17-18(9-15)26-11-25-17/h4-9,12H,10-11H2,1-3H3,(H,21,23)/t12-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide has a molecular weight of 421.29 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 40938280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).