N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide

C18H19N3O4 — CID 35046151

IUPACN-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide
SMILESO=C(CCNC(=O)NCc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O4/c22-17(21-14-6-7-15-16(10-14)25-12-24-15)8-9-19-18(23)20-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,21,22)(H2,19,20,23)
InChIKeyPJQNWLCAXPQGHF-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.24
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide

N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide (PubChem CID 35046151) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide
PubChem CID35046151
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide
SMILESO=C(CCNC(=O)NCc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O4/c22-17(21-14-6-7-15-16(10-14)25-12-24-15)8-9-19-18(23)20-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,21,22)(H2,19,20,23)
InChIKeyPJQNWLCAXPQGHF-UHFFFAOYSA-N
XLogP2.24
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-phenylpropanamide
CID 110370617
benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate
CID 110370640
N-(1,3-benzodioxol-5-yl)-3-(propylcarbamoylamino)propanamide
CID 110370646
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
1-N'-(1,3-benzodioxol-5-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
N-(1,3-benzodioxol-5-yl)-3-benzylsulfonylpropanamide
CID 2226482
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
(2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid
CID 35526882
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethoxy]-N-benzylbenzamide
CID 7685249
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]cyclopentanecarboxamide
CID 38766641
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide (CID 35046151) is N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide is O=C(CCNC(=O)NCc1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide?
The InChIKey is PJQNWLCAXPQGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-17(21-14-6-7-15-16(10-14)25-12-24-15)8-9-19-18(23)20-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,21,22)(H2,19,20,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide?
N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide has a molecular weight of 341.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide is sourced from PubChem (CID 35046151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).