6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide

C16H24N2O2 — CID 155253119

IUPAC6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
SMILESCCCC(=O)C1(C)C(C2CCNC2)=CC=CC1C(N)=O
InChIInChI=1S/C16H24N2O2/c1-3-5-14(19)16(2)12(11-8-9-18-10-11)6-4-7-13(16)15(17)20/h4,6-7,11,13,18H,3,5,8-10H2,1-2H3,(H2,17,20)
InChIKeyDKCPCMGGLFRIFK-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.57
Rot. Bonds5

About 6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide

6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 155253119) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
PubChem CID155253119
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
SMILESCCCC(=O)C1(C)C(C2CCNC2)=CC=CC1C(N)=O
InChIInChI=1S/C16H24N2O2/c1-3-5-14(19)16(2)12(11-8-9-18-10-11)6-4-7-13(16)15(17)20/h4,6-7,11,13,18H,3,5,8-10H2,1-2H3,(H2,17,20)
InChIKeyDKCPCMGGLFRIFK-UHFFFAOYSA-N
XLogP1.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
pyrrolidin-3-ylmethyl butanoate
CID 143112520
3-(2-methylpentanoyl)-2-pyrrolidin-3-ylbenzamide
CID 121435573
1-pyrrolidin-3-ylhexan-3-one
CID 116605913
5-ethyl-3-pyrrolidin-3-yl-1,2,4-triazine
CID 105437732
2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide
CID 97456838
2-piperidin-4-ylethyl butanoate
CID 174737441
2-methyl-5-pyrrolidin-3-ylbenzene-1,4-diol
CID 117283580
4-hydroxypiperidine-3-carboxamide
CID 146446982
2-(4-pyrrolidin-3-ylphenyl)butanoic acid
CID 116988501
ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate
CID 69176656
2,5-bis(pyrrolidin-3-ylmethyl)benzamide
CID 152557233

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide (CID 155253119) is 6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide is CCCC(=O)C1(C)C(C2CCNC2)=CC=CC1C(N)=O.
What is the InChIKey of 6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is DKCPCMGGLFRIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-5-14(19)16(2)12(11-8-9-18-10-11)6-4-7-13(16)15(17)20/h4,6-7,11,13,18H,3,5,8-10H2,1-2H3,(H2,17,20).
What are the key properties of 6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 276.38 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 155253119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).