2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide

C23H22N2O4 — CID 71903508

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide
SMILESCC(Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H22N2O4/c1-16(24-19-9-12-21-22(13-19)29-15-28-21)23(26)25-18-7-10-20(11-8-18)27-14-17-5-3-2-4-6-17/h2-13,16,24H,14-15H2,1H3,(H,25,26)
InChIKeyNJNFIBZFNDCLOE-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.43
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide

2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide (PubChem CID 71903508) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide
PubChem CID71903508
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide
SMILESCC(Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H22N2O4/c1-16(24-19-9-12-21-22(13-19)29-15-28-21)23(26)25-18-7-10-20(11-8-18)27-14-17-5-3-2-4-6-17/h2-13,16,24H,14-15H2,1H3,(H,25,26)
InChIKeyNJNFIBZFNDCLOE-UHFFFAOYSA-N
XLogP4.43
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)phenyl]-2-(4-phenylmethoxyanilino)propanamide
CID 154774074
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
N-(1,3-benzodioxol-5-yl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 4789688
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide
CID 55598497
(2S)-2-[4-(2-oxopyrrolidin-1-yl)anilino]-N-(4-phenylmethoxyphenyl)propanamide
CID 41104777
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
2-(carbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 4638854
2-(4-phenylmethoxyanilino)propanoic acid
CID 22078170
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide (CID 71903508) is 2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide is CC(Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is NJNFIBZFNDCLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-16(24-19-9-12-21-22(13-19)29-15-28-21)23(26)25-18-7-10-20(11-8-18)27-14-17-5-3-2-4-6-17/h2-13,16,24H,14-15H2,1H3,(H,25,26).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide?
2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 390.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 71903508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).