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

C19H21ClN2O5 — CID 8008872

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide
SMILESCOc1cc(OC)c(N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C19H21ClN2O5/c1-11(22-14-7-13(20)16(24-2)8-17(14)25-3)19(23)21-9-12-4-5-15-18(6-12)27-10-26-15/h4-8,11,22H,9-10H2,1-3H3,(H,21,23)/t11-/m0/s1
InChIKeyYYCUKMYKGGJLHM-NSHDSACASA-N
MW392.84 g/mol
LogP3.20
Rot. Bonds7

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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide (PubChem CID 8008872) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide
PubChem CID8008872
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide
SMILESCOc1cc(OC)c(N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C19H21ClN2O5/c1-11(22-14-7-13(20)16(24-2)8-17(14)25-3)19(23)21-9-12-4-5-15-18(6-12)27-10-26-15/h4-8,11,22H,9-10H2,1-3H3,(H,21,23)/t11-/m0/s1
InChIKeyYYCUKMYKGGJLHM-NSHDSACASA-N
XLogP3.20
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide
CID 40973919
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide
CID 45029684
2-(4-chloro-2,5-dimethoxyanilino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 4883000
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 1213399
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanamide
CID 6493576
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-1-methylurea
CID 55695183
(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
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2973618
3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 17423969

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide (CID 8008872) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide is COc1cc(OC)c(N[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide?
The InChIKey is YYCUKMYKGGJLHM-NSHDSACASA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-11(22-14-7-13(20)16(24-2)8-17(14)25-3)19(23)21-9-12-4-5-15-18(6-12)27-10-26-15/h4-8,11,22H,9-10H2,1-3H3,(H,21,23)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide has a molecular weight of 392.84 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide is sourced from PubChem (CID 8008872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).