benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate

C18H18N2O5 — CID 110370640

IUPACbenzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate
SMILESO=C(CCNC(=O)OCc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5/c21-17(20-14-6-7-15-16(10-14)25-12-24-15)8-9-19-18(22)23-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,19,22)(H,20,21)
InChIKeyMOZSMPNZTYRBBD-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.67
Rot. Bonds6

About benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate

benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate (PubChem CID 110370640) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate
PubChem CID110370640
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namebenzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate
SMILESO=C(CCNC(=O)OCc1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5/c21-17(20-14-6-7-15-16(10-14)25-12-24-15)8-9-19-18(22)23-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,19,22)(H,20,21)
InChIKeyMOZSMPNZTYRBBD-UHFFFAOYSA-N
XLogP2.67
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-phenylpropanamide
CID 110370617
N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide
CID 35046151
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 146629659
N-(1,3-benzodioxol-5-yl)-3-(propylcarbamoylamino)propanamide
CID 110370646
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]cyclopentanecarboxamide
CID 38766641
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523990
N-(1,3-benzodioxol-5-yl)-3-benzylsulfonylpropanamide
CID 2226482
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]cyclohexanecarboxamide
CID 110370597
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate
CID 9138271
N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide
CID 113138726

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate (CID 110370640) is benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate is O=C(CCNC(=O)OCc1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate?
The InChIKey is MOZSMPNZTYRBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-17(20-14-6-7-15-16(10-14)25-12-24-15)8-9-19-18(22)23-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,19,22)(H,20,21).
What are the key properties of benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate?
benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate has a molecular weight of 342.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate is sourced from PubChem (CID 110370640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).