N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide

C20H22N2O4 — CID 18117738

IUPACN-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCC(=O)NCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H22N2O4/c1-14-3-2-4-16(11-14)20(24)22-10-8-19(23)21-9-7-15-5-6-17-18(12-15)26-13-25-17/h2-6,11-12H,7-10,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyPGFPRBQZZSCZMX-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.20
Rot. Bonds7

About N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide

N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide (PubChem CID 18117738) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide
PubChem CID18117738
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCC(=O)NCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H22N2O4/c1-14-3-2-4-16(11-14)20(24)22-10-8-19(23)21-9-7-15-5-6-17-18(12-15)26-13-25-17/h2-6,11-12H,7-10,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyPGFPRBQZZSCZMX-UHFFFAOYSA-N
XLogP2.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 18117931
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111379965
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylphenyl)propanamide
CID 18129704
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805
N-[2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111843344
3-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-propylpropanamide
CID 86822152
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830
3-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110789899
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide
CID 110601253
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide
CID 78796412
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111379399

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide?
The IUPAC name of N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide (CID 18117738) is N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCC(=O)NCCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide?
The InChIKey is PGFPRBQZZSCZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-3-2-4-16(11-14)20(24)22-10-8-19(23)21-9-7-15-5-6-17-18(12-15)26-13-25-17/h2-6,11-12H,7-10,13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide?
N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide has a molecular weight of 354.41 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide is sourced from PubChem (CID 18117738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).