N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide

C20H23N3O5 — CID 55598497

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide
SMILESCCNC(=O)COc1ccc(NC(C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H23N3O5/c1-3-21-19(24)11-26-16-7-4-14(5-8-16)22-13(2)20(25)23-15-6-9-17-18(10-15)28-12-27-17/h4-10,13,22H,3,11-12H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyMCBDWTAMJJTYQA-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.37
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide

N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide (PubChem CID 55598497) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide
PubChem CID55598497
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide
SMILESCCNC(=O)COc1ccc(NC(C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H23N3O5/c1-3-21-19(24)11-26-16-7-4-14(5-8-16)22-13(2)20(25)23-15-6-9-17-18(10-15)28-12-27-17/h4-10,13,22H,3,11-12H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyMCBDWTAMJJTYQA-UHFFFAOYSA-N
XLogP2.37
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.37
H-Bond Donors ≤ 53
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

N-(1,3-benzodioxol-5-yl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 4789688
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 71903508
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766
2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
CID 47136019
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855072
N-(1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 51167835
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 6915217
N-(1,3-benzodioxol-5-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 30128509
N-(1,3-benzodioxol-5-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 51248672
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 110370546
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide (CID 55598497) is N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide is CCNC(=O)COc1ccc(NC(C)C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide?
The InChIKey is MCBDWTAMJJTYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-3-21-19(24)11-26-16-7-4-14(5-8-16)22-13(2)20(25)23-15-6-9-17-18(10-15)28-12-27-17/h4-10,13,22H,3,11-12H2,1-2H3,(H,21,24)(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide?
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide has a molecular weight of 385.42 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]anilino]propanamide is sourced from PubChem (CID 55598497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).