4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide

C17H26Cl2N2O — CID 142774999

IUPAC4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
SMILESCCC(CC)CC1=C(Cl)C=CC(C(N)=O)(C2CCNC2)C1Cl
InChIInChI=1S/C17H26Cl2N2O/c1-3-11(4-2)9-13-14(18)5-7-17(15(13)19,16(20)22)12-6-8-21-10-12/h5,7,11-12,15,21H,3-4,6,8-10H2,1-2H3,(H2,20,22)
InChIKeyDOVMTFXLLBXDQM-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.56
Rot. Bonds6

About 4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide

4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 142774999) has the molecular formula C17H26Cl2N2O and a molecular weight of 345.31 g/mol. Its IUPAC name is 4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
PubChem CID142774999
Molecular FormulaC17H26Cl2N2O
Molecular Weight345.31 g/mol
Exact Mass344.14
IUPAC Name4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
SMILESCCC(CC)CC1=C(Cl)C=CC(C(N)=O)(C2CCNC2)C1Cl
InChIInChI=1S/C17H26Cl2N2O/c1-3-11(4-2)9-13-14(18)5-7-17(15(13)19,16(20)22)12-6-8-21-10-12/h5,7,11-12,15,21H,3-4,6,8-10H2,1-2H3,(H2,20,22)
InChIKeyDOVMTFXLLBXDQM-UHFFFAOYSA-N
XLogP3.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-4-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142774996
4,6-Dichloro-3-fluoro-5-(2-methylpropyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142774997
4,6-Dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142774991
4,6-Dichloro-5-(3-methylbutyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142774994
4,6-Dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142775000
4,6-Dichloro-5-cyclobutyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142775012
6-Methyl-6-(2-methylbutanoyl)-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
CID 155252984
6-(2,2-Dimethylpropanoyl)-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
CID 155253071
6-Butanoyl-6-methyl-5-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
CID 155253119

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide (CID 142774999) is 4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide is CCC(CC)CC1=C(Cl)C=CC(C(N)=O)(C2CCNC2)C1Cl.
What is the InChIKey of 4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is DOVMTFXLLBXDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N2O/c1-3-11(4-2)9-13-14(18)5-7-17(15(13)19,16(20)22)12-6-8-21-10-12/h5,7,11-12,15,21H,3-4,6,8-10H2,1-2H3,(H2,20,22).
What are the key properties of 4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide?
4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 345.31 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 142774999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).