4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide

C19H18Cl2N4O2 — CID 139330081

IUPAC4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
SMILESN#CCC(=O)N1CCN(C(=O)NC2(C#Cc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C19H18Cl2N4O2/c20-15-2-1-14(13-16(15)21)3-5-19(6-7-19)23-18(27)25-11-9-24(10-12-25)17(26)4-8-22/h1-2,13H,4,6-7,9-12H2,(H,23,27)
InChIKeyCNIDBDDNKZQZBF-UHFFFAOYSA-N
MW405.29 g/mol
LogP2.64
Rot. Bonds2

About 4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide

4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide (PubChem CID 139330081) has the molecular formula C19H18Cl2N4O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is 4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
PubChem CID139330081
Molecular FormulaC19H18Cl2N4O2
Molecular Weight405.29 g/mol
Exact Mass404.08
IUPAC Name4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
SMILESN#CCC(=O)N1CCN(C(=O)NC2(C#Cc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C19H18Cl2N4O2/c20-15-2-1-14(13-16(15)21)3-5-19(6-7-19)23-18(27)25-11-9-24(10-12-25)17(26)4-8-22/h1-2,13H,4,6-7,9-12H2,(H,23,27)
InChIKeyCNIDBDDNKZQZBF-UHFFFAOYSA-N
XLogP2.64
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
CID 139335439
N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
CID 162491634
4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
CID 139330139
3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533017
3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4692412
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 139335606
4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 60971116
4-(2-cyanoacetyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 166250869
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 2758063
3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
CID 130621861
4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
CID 139335512
4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66902239

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide (CID 139330081) is 4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide is N#CCC(=O)N1CCN(C(=O)NC2(C#Cc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of 4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide?
The InChIKey is CNIDBDDNKZQZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2/c20-15-2-1-14(13-16(15)21)3-5-19(6-7-19)23-18(27)25-11-9-24(10-12-25)17(26)4-8-22/h1-2,13H,4,6-7,9-12H2,(H,23,27).
What are the key properties of 4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide?
4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide has a molecular weight of 405.29 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide is sourced from PubChem (CID 139330081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).