N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide

C21H28N2O3 — CID 42780839

IUPACN-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(CCN1CCCC1)CC1CC=CCC1
InChIInChI=1S/C21H28N2O3/c24-21(18-8-9-19-20(14-18)26-16-25-19)23(13-12-22-10-4-5-11-22)15-17-6-2-1-3-7-17/h1-2,8-9,14,17H,3-7,10-13,15-16H2
InChIKeyCWRQRCBWCJGGST-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.31
Rot. Bonds6

About N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide

N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 42780839) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID42780839
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(CCN1CCCC1)CC1CC=CCC1
InChIInChI=1S/C21H28N2O3/c24-21(18-8-9-19-20(14-18)26-16-25-19)23(13-12-22-10-4-5-11-22)15-17-6-2-1-3-7-17/h1-2,8-9,14,17H,3-7,10-13,15-16H2
InChIKeyCWRQRCBWCJGGST-UHFFFAOYSA-N
XLogP3.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(2-piperidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 110752384
N-[[(2R)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 92988291
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
CID 29080135
N-(cyclopropylmethyl)-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 24732030
5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid
CID 59652952
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42724305
1,3-benzodioxol-5-yl(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 11776063
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-(2-piperidin-1-ylethyl)naphthalene-2-carboxamide
CID 42700955
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
1,3-benzodioxol-5-yl-[4-[2-(oxolan-3-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137340675
1,3-benzodioxol-5-yl-[(2S)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 95111788

Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide (CID 42780839) is N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide is O=C(c1ccc2c(c1)OCO2)N(CCN1CCCC1)CC1CC=CCC1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is CWRQRCBWCJGGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-21(18-8-9-19-20(14-18)26-16-25-19)23(13-12-22-10-4-5-11-22)15-17-6-2-1-3-7-17/h1-2,8-9,14,17H,3-7,10-13,15-16H2.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide?
N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42780839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).