N-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide

C23H27N3O4 — CID 55534687

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C1(NC(=O)NCc2ccccc2)CCCC1
InChIInChI=1S/C23H27N3O4/c1-26(15-18-9-10-19-20(13-18)30-16-29-19)21(27)23(11-5-6-12-23)25-22(28)24-14-17-7-3-2-4-8-17/h2-4,7-10,13H,5-6,11-12,14-16H2,1H3,(H2,24,25,28)
InChIKeyUOWDRTOKIBBKPV-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.19
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide (PubChem CID 55534687) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide
PubChem CID55534687
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C1(NC(=O)NCc2ccccc2)CCCC1
InChIInChI=1S/C23H27N3O4/c1-26(15-18-9-10-19-20(13-18)30-16-29-19)21(27)23(11-5-6-12-23)25-22(28)24-14-17-7-3-2-4-8-17/h2-4,7-10,13H,5-6,11-12,14-16H2,1H3,(H2,24,25,28)
InChIKeyUOWDRTOKIBBKPV-UHFFFAOYSA-N
XLogP3.19
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide
CID 46537087
1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea
CID 46537305
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-cyclopropylurea
CID 42723915
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide
CID 9168076
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108976433
1-(benzylcarbamoylamino)-N-[2-(4-fluorophenoxy)ethyl]-N-methylcyclopentane-1-carboxamide
CID 46537645
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2-hydroxyethyl)cyclohexyl]urea
CID 71860491
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide
CID 2485208
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide (CID 55534687) is N-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide is CN(Cc1ccc2c(c1)OCO2)C(=O)C1(NC(=O)NCc2ccccc2)CCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide?
The InChIKey is UOWDRTOKIBBKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-26(15-18-9-10-19-20(13-18)30-16-29-19)21(27)23(11-5-6-12-23)25-22(28)24-14-17-7-3-2-4-8-17/h2-4,7-10,13H,5-6,11-12,14-16H2,1H3,(H2,24,25,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(benzylcarbamoylamino)-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 55534687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).