N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide

C23H24Cl2N4O2 — CID 162491634

IUPACN-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
SMILESCC(C)/C=C(\C#N)C(=O)C1CC1(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)N1CCNCC1
InChIInChI=1S/C23H24Cl2N4O2/c1-15(2)11-17(14-26)21(30)18-13-23(18,28-22(31)29-9-7-27-8-10-29)6-5-16-3-4-19(24)20(25)12-16/h3-4,11-12,15,18,27H,7-10,13H2,1-2H3,(H,28,31)/b17-11+
InChIKeyHQVFGNKELPEKEY-GZTJUZNOSA-N
MW459.38 g/mol
LogP3.39
Rot. Bonds4

About N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide

N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide (PubChem CID 162491634) has the molecular formula C23H24Cl2N4O2 and a molecular weight of 459.38 g/mol. Its IUPAC name is N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
PubChem CID162491634
Molecular FormulaC23H24Cl2N4O2
Molecular Weight459.38 g/mol
Exact Mass458.13
IUPAC NameN-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
SMILESCC(C)/C=C(\C#N)C(=O)C1CC1(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)N1CCNCC1
InChIInChI=1S/C23H24Cl2N4O2/c1-15(2)11-17(14-26)21(30)18-13-23(18,28-22(31)29-9-7-27-8-10-29)6-5-16-3-4-19(24)20(25)12-16/h3-4,11-12,15,18,27H,7-10,13H2,1-2H3,(H,28,31)/b17-11+
InChIKeyHQVFGNKELPEKEY-GZTJUZNOSA-N
XLogP3.39
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
CID 139330081
4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
CID 139330139
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide
CID 139335526
4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
CID 166881911
4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
CID 139335512
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 139335606
4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide
CID 95284112
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
CID 139335504
(Z)-3-(3,4-dichloroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831706
1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one
CID 82065298
N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
CID 139335439
N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide
CID 139330127

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide (CID 162491634) is N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide is CC(C)/C=C(\C#N)C(=O)C1CC1(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)N1CCNCC1.
What is the InChIKey of N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide?
The InChIKey is HQVFGNKELPEKEY-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2/c1-15(2)11-17(14-26)21(30)18-13-23(18,28-22(31)29-9-7-27-8-10-29)6-5-16-3-4-19(24)20(25)12-16/h3-4,11-12,15,18,27H,7-10,13H2,1-2H3,(H,28,31)/b17-11+.
What are the key properties of N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide?
N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide has a molecular weight of 459.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide is sourced from PubChem (CID 162491634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).