(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide

C19H21ClN2O4 — CID 8746938

IUPAC(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21ClN2O4/c1-12(19(23)21-15-9-14(20)5-7-16(15)24-3)22(2)10-13-4-6-17-18(8-13)26-11-25-17/h4-9,12H,10-11H2,1-3H3,(H,21,23)/t12-/m0/s1
InChIKeyAOUXAZAQUQPTHD-LBPRGKRZSA-N
MW376.84 g/mol
LogP3.54
Rot. Bonds6

About (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide

(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide (PubChem CID 8746938) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
PubChem CID8746938
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H21ClN2O4/c1-12(19(23)21-15-9-14(20)5-7-16(15)24-3)22(2)10-13-4-6-17-18(8-13)26-11-25-17/h4-9,12H,10-11H2,1-3H3,(H,21,23)/t12-/m0/s1
InChIKeyAOUXAZAQUQPTHD-LBPRGKRZSA-N
XLogP3.54
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methylphenyl)propanamide
CID 26374871
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3,4-dimethoxyphenyl)propanamide
CID 26374826
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)propanamide
CID 9357067
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8024150
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471663
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,3-dichlorophenyl)propanamide
CID 40797726
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113163301
2-(1,3-benzodioxol-5-ylmethylamino)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 108998748
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-propan-2-ylphenyl)propanamide
CID 51244258
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17441111
(2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide
CID 9357109
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 16522333

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide (CID 8746938) is (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide?
The InChIKey is AOUXAZAQUQPTHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-12(19(23)21-15-9-14(20)5-7-16(15)24-3)22(2)10-13-4-6-17-18(8-13)26-11-25-17/h4-9,12H,10-11H2,1-3H3,(H,21,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide?
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide has a molecular weight of 376.84 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide is sourced from PubChem (CID 8746938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).