N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C18H31N3O — CID 71868399

IUPACN-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCCCCN1CCC(NC(=O)N2CC3CC=CCC3C2)CC1
InChIInChI=1S/C18H31N3O/c1-2-3-10-20-11-8-17(9-12-20)19-18(22)21-13-15-6-4-5-7-16(15)14-21/h4-5,15-17H,2-3,6-14H2,1H3,(H,19,22)
InChIKeyPUXYHSSGDFBCQJ-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.86
Rot. Bonds4

About N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 71868399) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID71868399
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC NameN-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCCCCN1CCC(NC(=O)N2CC3CC=CCC3C2)CC1
InChIInChI=1S/C18H31N3O/c1-2-3-10-20-11-8-17(9-12-20)19-18(22)21-13-15-6-4-5-7-16(15)14-21/h4-5,15-17H,2-3,6-14H2,1H3,(H,19,22)
InChIKeyPUXYHSSGDFBCQJ-UHFFFAOYSA-N
XLogP2.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 71868399) is N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is CCCCN1CCC(NC(=O)N2CC3CC=CCC3C2)CC1.
What is the InChIKey of N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is PUXYHSSGDFBCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-2-3-10-20-11-8-17(9-12-20)19-18(22)21-13-15-6-4-5-7-16(15)14-21/h4-5,15-17H,2-3,6-14H2,1H3,(H,19,22).
What are the key properties of N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 305.47 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butylpiperidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 71868399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).