7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide

C20H30N2O2 — CID 142880246

IUPAC7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide
SMILESC=CC1=C(C)C=CCC=C1C(=O)NCCCCN1CCCC1CO
InChIInChI=1S/C20H30N2O2/c1-3-18-16(2)9-4-5-11-19(18)20(24)21-12-6-7-13-22-14-8-10-17(22)15-23/h3-4,9,11,17,23H,1,5-8,10,12-15H2,2H3,(H,21,24)
InChIKeyCWGNHMKWLHMCQC-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.73
Rot. Bonds8

About 7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide

7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 142880246) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide
PubChem CID142880246
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide
SMILESC=CC1=C(C)C=CCC=C1C(=O)NCCCCN1CCCC1CO
InChIInChI=1S/C20H30N2O2/c1-3-18-16(2)9-4-5-11-19(18)20(24)21-12-6-7-13-22-14-8-10-17(22)15-23/h3-4,9,11,17,23H,1,5-8,10,12-15H2,2H3,(H,21,24)
InChIKeyCWGNHMKWLHMCQC-UHFFFAOYSA-N
XLogP2.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide (CID 142880246) is 7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide is C=CC1=C(C)C=CCC=C1C(=O)NCCCCN1CCCC1CO.
What is the InChIKey of 7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is CWGNHMKWLHMCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-3-18-16(2)9-4-5-11-19(18)20(24)21-12-6-7-13-22-14-8-10-17(22)15-23/h3-4,9,11,17,23H,1,5-8,10,12-15H2,2H3,(H,21,24).
What are the key properties of 7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide?
7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 330.47 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-N-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-6-methylcyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 142880246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).