4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide

C17H23N3O — CID 82823800

IUPAC4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(NC2CCN3CCCC23)cc1
InChIInChI=1S/C17H23N3O/c1-2-10-18-17(21)13-5-7-14(8-6-13)19-15-9-12-20-11-3-4-16(15)20/h2,5-8,15-16,19H,1,3-4,9-12H2,(H,18,21)
InChIKeySDEYWEYYQXQHHW-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.25
Rot. Bonds5

About 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide

4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide (PubChem CID 82823800) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide
PubChem CID82823800
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(NC2CCN3CCCC23)cc1
InChIInChI=1S/C17H23N3O/c1-2-10-18-17(21)13-5-7-14(8-6-13)19-15-9-12-20-11-3-4-16(15)20/h2,5-8,15-16,19H,1,3-4,9-12H2,(H,18,21)
InChIKeySDEYWEYYQXQHHW-UHFFFAOYSA-N
XLogP2.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-methylpyrrolidin-3-yl)amino]-N-prop-2-enylbenzamide
CID 62976548
4-[(4-aminocyclohexyl)amino]-N-prop-2-enylbenzamide
CID 79730453
4-[(2,2-dimethylcyclopentyl)amino]-N-prop-2-enylbenzamide
CID 79860273
N-cyclohexyl-N'-[4-(prop-2-enylcarbamoyl)phenyl]oxamide
CID 155945860
N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853442
4-[(2-hydroxycyclopentanecarbonyl)amino]-N-prop-2-enylbenzamide
CID 110015373
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-prop-2-enylbenzamide
CID 93490121
4-[(3-methylpiperidin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918543
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
4-N-cycloheptyl-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043526
4-hydrazinyl-N-prop-2-enylbenzamide
CID 138742315
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-sulfanylbenzamide
CID 107025894

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide?
The IUPAC name of 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide (CID 82823800) is 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide?
The canonical SMILES for 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(NC2CCN3CCCC23)cc1.
What is the InChIKey of 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide?
The InChIKey is SDEYWEYYQXQHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-2-10-18-17(21)13-5-7-14(8-6-13)19-15-9-12-20-11-3-4-16(15)20/h2,5-8,15-16,19H,1,3-4,9-12H2,(H,18,21).
What are the key properties of 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide?
4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide has a molecular weight of 285.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-N-prop-2-enylbenzamide is sourced from PubChem (CID 82823800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).