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

C18H19ClN2O3 — CID 7928483

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
SMILESCc1ccc(N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-11-3-5-14(8-15(11)19)21-12(2)18(22)20-9-13-4-6-16-17(7-13)24-10-23-16/h3-8,12,21H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyLRVCCAJWIJBXIL-LBPRGKRZSA-N
MW346.81 g/mol
LogP3.49
Rot. Bonds5

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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide (PubChem CID 7928483) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
PubChem CID7928483
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
SMILESCc1ccc(N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-11-3-5-14(8-15(11)19)21-12(2)18(22)20-9-13-4-6-16-17(7-13)24-10-23-16/h3-8,12,21H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyLRVCCAJWIJBXIL-LBPRGKRZSA-N
XLogP3.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide
CID 2652780
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide
CID 8008872
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 8640135
(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
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 1306650
N-butyl-2-(3-chloro-4-methylanilino)propanamide
CID 43112915

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide (CID 7928483) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide is Cc1ccc(N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide?
The InChIKey is LRVCCAJWIJBXIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-11-3-5-14(8-15(11)19)21-12(2)18(22)20-9-13-4-6-16-17(7-13)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-(3-chloro-4-methylanilino)propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide has a molecular weight of 346.81 g/mol, XLogP of 3.49, 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-(3-chloro-4-methylanilino)propanamide is sourced from PubChem (CID 7928483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).