4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide

C13H14Cl2N4O — CID 60971116

IUPAC4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
SMILESN#CCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H14Cl2N4O/c14-11-2-1-10(9-12(11)15)17-13(20)19-7-5-18(4-3-16)6-8-19/h1-2,9H,4-8H2,(H,17,20)
InChIKeyFTVGGWMLRQWCTC-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.67
Rot. Bonds2

About 4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide

4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide (PubChem CID 60971116) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
PubChem CID60971116
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
SMILESN#CCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H14Cl2N4O/c14-11-2-1-10(9-12(11)15)17-13(20)19-7-5-18(4-3-16)6-8-19/h1-2,9H,4-8H2,(H,17,20)
InChIKeyFTVGGWMLRQWCTC-UHFFFAOYSA-N
XLogP2.67
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide
CID 60970982
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63310216
N-(3,4-dichlorophenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184514
N-(3,4-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 51969635
N-(3,4-dichlorophenyl)-4-[2-(2-methylpropylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 17486743
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
4-benzhydryl-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1358692
N-(3,4-dichlorophenyl)-4-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]piperazine-1-carboxamide
CID 40620726
N-(3,4-dichlorophenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561850
(2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid
CID 67220680
N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-prop-2-ynylpiperazine-1-carboxamide
CID 75393749

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide (CID 60971116) is 4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide is N#CCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The InChIKey is FTVGGWMLRQWCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c14-11-2-1-10(9-12(11)15)17-13(20)19-7-5-18(4-3-16)6-8-19/h1-2,9H,4-8H2,(H,17,20).
What are the key properties of 4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide has a molecular weight of 313.19 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 60971116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).