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

C19H22N2O4 — CID 40973919

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide
SMILESCOc1ccc(C)cc1N[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O4/c1-12-4-6-16(23-3)15(8-12)21-13(2)19(22)20-10-14-5-7-17-18(9-14)25-11-24-17/h4-9,13,21H,10-11H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyDLEQSMBGKMFTHN-ZDUSSCGKSA-N
MW342.40 g/mol
LogP2.85
Rot. Bonds6

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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide (PubChem CID 40973919) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide
PubChem CID40973919
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide
SMILESCOc1ccc(C)cc1N[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O4/c1-12-4-6-16(23-3)15(8-12)21-13(2)19(22)20-10-14-5-7-17-18(9-14)25-11-24-17/h4-9,13,21H,10-11H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyDLEQSMBGKMFTHN-ZDUSSCGKSA-N
XLogP2.85
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide
CID 45029684
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide
CID 8008872
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108841465
3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-methoxy-5-methylphenyl)propanamide
CID 109022810
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 17013697
2-(2-methoxy-5-methylanilino)-N-(3-methylbutyl)propanamide
CID 43113511
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanamide
CID 6493576
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9444442
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxy-5-methylanilino)ethanone
CID 109003969
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide (CID 40973919) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide is COc1ccc(C)cc1N[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide?
The InChIKey is DLEQSMBGKMFTHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-12-4-6-16(23-3)15(8-12)21-13(2)19(22)20-10-14-5-7-17-18(9-14)25-11-24-17/h4-9,13,21H,10-11H2,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide has a molecular weight of 342.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide is sourced from PubChem (CID 40973919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).