1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide

C24H29N3O4 — CID 55618250

IUPAC1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide
SMILESCN(CC1COc2ccccc2O1)C(=O)C1(NC(=O)NCc2ccccc2)CCCC1
InChIInChI=1S/C24H29N3O4/c1-27(16-19-17-30-20-11-5-6-12-21(20)31-19)22(28)24(13-7-8-14-24)26-23(29)25-15-18-9-3-2-4-10-18/h2-6,9-12,19H,7-8,13-17H2,1H3,(H2,25,26,29)
InChIKeyBYKALMUMCKRDHH-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.10
Rot. Bonds6

About 1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide

1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide (PubChem CID 55618250) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide
PubChem CID55618250
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide
SMILESCN(CC1COc2ccccc2O1)C(=O)C1(NC(=O)NCc2ccccc2)CCCC1
InChIInChI=1S/C24H29N3O4/c1-27(16-19-17-30-20-11-5-6-12-21(20)31-19)22(28)24(13-7-8-14-24)26-23(29)25-15-18-9-3-2-4-10-18/h2-6,9-12,19H,7-8,13-17H2,1H3,(H2,25,26,29)
InChIKeyBYKALMUMCKRDHH-UHFFFAOYSA-N
XLogP3.10
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.10
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-(benzylcarbamoylamino)-N-[2-(diethylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide
CID 39948049
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea
CID 55793479
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-(2-phenylethyl)thiourea
CID 8787450
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 94115886
3-(benzylsulfamoyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,4-dimethylbenzamide
CID 40881258
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethylphenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
CID 55465055
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylfuran-2-carboxamide
CID 31984678
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(5-methylthiophen-2-yl)methyl]urea
CID 51118050
4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide
CID 51716440

Frequently Asked Questions

What is the IUPAC name of 1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide?
The IUPAC name of 1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide (CID 55618250) is 1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for 1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide is CN(CC1COc2ccccc2O1)C(=O)C1(NC(=O)NCc2ccccc2)CCCC1.
What is the InChIKey of 1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide?
The InChIKey is BYKALMUMCKRDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-27(16-19-17-30-20-11-5-6-12-21(20)31-19)22(28)24(13-7-8-14-24)26-23(29)25-15-18-9-3-2-4-10-18/h2-6,9-12,19H,7-8,13-17H2,1H3,(H2,25,26,29).
What are the key properties of 1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide?
1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylcarbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 55618250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).