N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide

C18H21Cl2N3O3 — CID 109134542

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
SMILESO=CN1CCN(C(=O)C2CC2C(=O)NCCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H21Cl2N3O3/c19-13-2-1-12(16(20)9-13)3-4-21-17(25)14-10-15(14)18(26)23-7-5-22(11-24)6-8-23/h1-2,9,11,14-15H,3-8,10H2,(H,21,25)
InChIKeyLVRDTKNITCZENQ-UHFFFAOYSA-N
MW398.29 g/mol
LogP1.59
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide

N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide (PubChem CID 109134542) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
PubChem CID109134542
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
SMILESO=CN1CCN(C(=O)C2CC2C(=O)NCCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H21Cl2N3O3/c19-13-2-1-12(16(20)9-13)3-4-21-17(25)14-10-15(14)18(26)23-7-5-22(11-24)6-8-23/h1-2,9,11,14-15H,3-8,10H2,(H,21,25)
InChIKeyLVRDTKNITCZENQ-UHFFFAOYSA-N
XLogP1.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131873
N-[2-(2,4-dichlorophenyl)ethyl]-2-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 109133340
2-N-[2-(2,4-dichlorophenyl)ethyl]-1-N-prop-2-enylcyclopropane-1,2-dicarboxamide
CID 109131098
N-[2-(3-chlorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131872
N-[2-(dimethylamino)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109133637
2-(4-formylpiperazine-1-carbonyl)-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 109132908
N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131828
N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134375
2-(4-ethylpiperazine-1-carbonyl)-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 109134337
4-[2-(4-formylpiperazine-1-carbonyl)cyclopropanecarbonyl]piperazine-1-carbaldehyde
CID 109134481
N-[2-(2,4-dichlorophenyl)ethylcarbamoyl]cyclopropanecarboxamide
CID 110866286
N-(2,6-diethylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134564

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide (CID 109134542) is N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide is O=CN1CCN(C(=O)C2CC2C(=O)NCCc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is LVRDTKNITCZENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3/c19-13-2-1-12(16(20)9-13)3-4-21-17(25)14-10-15(14)18(26)23-7-5-22(11-24)6-8-23/h1-2,9,11,14-15H,3-8,10H2,(H,21,25).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 398.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 109134542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).