4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide

C15H21Cl2N3O2 — CID 89272450

IUPAC4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESCCNC1CCN(C(=O)CNC(=O)C2=CCC(Cl)C(Cl)=C2)C1
InChIInChI=1S/C15H21Cl2N3O2/c1-2-18-11-5-6-20(9-11)14(21)8-19-15(22)10-3-4-12(16)13(17)7-10/h3,7,11-12,18H,2,4-6,8-9H2,1H3,(H,19,22)
InChIKeyPCDFCQDRIBUCQG-UHFFFAOYSA-N
MW346.26 g/mol
LogP1.37
Rot. Bonds5

About 4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide

4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 89272450) has the molecular formula C15H21Cl2N3O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID89272450
Molecular FormulaC15H21Cl2N3O2
Molecular Weight346.26 g/mol
Exact Mass345.10
IUPAC Name4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESCCNC1CCN(C(=O)CNC(=O)C2=CCC(Cl)C(Cl)=C2)C1
InChIInChI=1S/C15H21Cl2N3O2/c1-2-18-11-5-6-20(9-11)14(21)8-19-15(22)10-3-4-12(16)13(17)7-10/h3,7,11-12,18H,2,4-6,8-9H2,1H3,(H,19,22)
InChIKeyPCDFCQDRIBUCQG-UHFFFAOYSA-N
XLogP1.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-dichloro-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 89230198
4-amino-2-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 70640675
4-acetamido-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
CID 70640676
2-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
CID 70640690
2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexa-1,5-diene-1-carboxamide
CID 70805231
1,3-dimethyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide
CID 89230100
3-methyl-2-oxo-N-[(2,4,6-trichlorocyclohexa-1,5-dien-1-yl)methyl]imidazolidine-4-carboxamide
CID 89230130
N-[(2,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 89230142
N-[(2,3-dichlorocyclohexa-1,5-dien-1-yl)methyl]-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 89230145
N-[(2,4-dichloro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 89230147
N-[(4,6-dichloro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 89230192
N-[(2,3-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 89230197

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide (CID 89272450) is 4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide is CCNC1CCN(C(=O)CNC(=O)C2=CCC(Cl)C(Cl)=C2)C1.
What is the InChIKey of 4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is PCDFCQDRIBUCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O2/c1-2-18-11-5-6-20(9-11)14(21)8-19-15(22)10-3-4-12(16)13(17)7-10/h3,7,11-12,18H,2,4-6,8-9H2,1H3,(H,19,22).
What are the key properties of 4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide?
4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 346.26 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[2-[3-(ethylamino)pyrrolidin-1-yl]-2-oxoethyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 89272450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).