4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide

C12H21ClN4O — CID 110190553

IUPAC4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(CC(Cl)C#N)CC1
InChIInChI=1S/C12H21ClN4O/c1-3-16(4-2)12(18)17-7-5-15(6-8-17)10-11(13)9-14/h11H,3-8,10H2,1-2H3
InChIKeyYPRUXBGQTFCCHR-UHFFFAOYSA-N
MW272.78 g/mol
LogP1.20
Rot. Bonds4

About 4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide

4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide (PubChem CID 110190553) has the molecular formula C12H21ClN4O and a molecular weight of 272.78 g/mol. Its IUPAC name is 4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide
PubChem CID110190553
Molecular FormulaC12H21ClN4O
Molecular Weight272.78 g/mol
Exact Mass272.14
IUPAC Name4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(CC(Cl)C#N)CC1
InChIInChI=1S/C12H21ClN4O/c1-3-16(4-2)12(18)17-7-5-15(6-8-17)10-11(13)9-14/h11H,3-8,10H2,1-2H3
InChIKeyYPRUXBGQTFCCHR-UHFFFAOYSA-N
XLogP1.20
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide?
The IUPAC name of 4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide (CID 110190553) is 4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide?
The canonical SMILES for 4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(CC(Cl)C#N)CC1.
What is the InChIKey of 4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide?
The InChIKey is YPRUXBGQTFCCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O/c1-3-16(4-2)12(18)17-7-5-15(6-8-17)10-11(13)9-14/h11H,3-8,10H2,1-2H3.
What are the key properties of 4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide?
4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide has a molecular weight of 272.78 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-2-cyanoethyl)-N,N-diethylpiperazine-1-carboxamide is sourced from PubChem (CID 110190553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).