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

C16H24Cl2N2O — CID 142774991

IUPAC4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)C(C)C1(C2CCNC2)C(Cl)=CC=C(C(N)=O)C1Cl
InChIInChI=1S/C16H24Cl2N2O/c1-9(2)10(3)16(11-6-7-20-8-11)13(17)5-4-12(14(16)18)15(19)21/h4-5,9-11,14,20H,6-8H2,1-3H3,(H2,19,21)
InChIKeyBREFZTUQSAGZGK-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.03
Rot. Bonds4

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

4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 142774991) has the molecular formula C16H24Cl2N2O and a molecular weight of 331.29 g/mol. Its IUPAC name is 4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
PubChem CID142774991
Molecular FormulaC16H24Cl2N2O
Molecular Weight331.29 g/mol
Exact Mass330.13
IUPAC Name4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)C(C)C1(C2CCNC2)C(Cl)=CC=C(C(N)=O)C1Cl
InChIInChI=1S/C16H24Cl2N2O/c1-9(2)10(3)16(11-6-7-20-8-11)13(17)5-4-12(14(16)18)15(19)21/h4-5,9-11,14,20H,6-8H2,1-3H3,(H2,19,21)
InChIKeyBREFZTUQSAGZGK-UHFFFAOYSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.03
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-methylbutyl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142774994
4,6-Dichloro-5-(2-ethylbutyl)-1-pyrrolidin-3-ylcyclohexa-2,4-diene-1-carboxamide
CID 142774999
4,6-Dichloro-5-cyclopentyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142775000
6-Butyl-4,5-dichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142775008
3-Butyl-4,5,6-trichloro-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142775009
4,6-Dichloro-5-cyclobutyl-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide
CID 142775012

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide (CID 142774991) is 4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide is CC(C)C(C)C1(C2CCNC2)C(Cl)=CC=C(C(N)=O)C1Cl.
What is the InChIKey of 4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is BREFZTUQSAGZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2N2O/c1-9(2)10(3)16(11-6-7-20-8-11)13(17)5-4-12(14(16)18)15(19)21/h4-5,9-11,14,20H,6-8H2,1-3H3,(H2,19,21).
What are the key properties of 4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide?
4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 331.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-(3-methylbutan-2-yl)-5-pyrrolidin-3-ylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142774991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).