N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide

C19H19Cl2N5O — CID 139330127

IUPACN-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide
SMILESC=CC(=O)N1CCN(/C(=N/C(C)C#Cc2ccc(Cl)c(Cl)c2)NC#N)CC1
InChIInChI=1S/C19H19Cl2N5O/c1-3-18(27)25-8-10-26(11-9-25)19(23-13-22)24-14(2)4-5-15-6-7-16(20)17(21)12-15/h3,6-7,12,14H,1,8-11H2,2H3,(H,23,24)
InChIKeyDOYHMASXCGPTQO-UHFFFAOYSA-N
MW404.30 g/mol
LogP2.49
Rot. Bonds2

About N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide

N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide (PubChem CID 139330127) has the molecular formula C19H19Cl2N5O and a molecular weight of 404.30 g/mol. Its IUPAC name is N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide
PubChem CID139330127
Molecular FormulaC19H19Cl2N5O
Molecular Weight404.30 g/mol
Exact Mass403.10
IUPAC NameN-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide
SMILESC=CC(=O)N1CCN(/C(=N/C(C)C#Cc2ccc(Cl)c(Cl)c2)NC#N)CC1
InChIInChI=1S/C19H19Cl2N5O/c1-3-18(27)25-8-10-26(11-9-25)19(23-13-22)24-14(2)4-5-15-6-7-16(20)17(21)12-15/h3,6-7,12,14H,1,8-11H2,2H3,(H,23,24)
InChIKeyDOYHMASXCGPTQO-UHFFFAOYSA-N
XLogP2.49
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
CID 139335504
N-[4-(3-chloro-4-fluorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboxamide
CID 139335523
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-(prop-2-enoylamino)piperidine-1-carboxamide
CID 139335526
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-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 139335606
1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one
CID 122421177
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 139335460
4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
CID 139330081
N-[2-[(E)-2-cyano-4-methylpent-2-enoyl]-1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
CID 162491634
3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 63093620
[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] N-tert-butylcarbamate
CID 170651077

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide?
The IUPAC name of N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide (CID 139330127) is N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide.
What is the SMILES notation for N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide?
The canonical SMILES for N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide is C=CC(=O)N1CCN(/C(=N/C(C)C#Cc2ccc(Cl)c(Cl)c2)NC#N)CC1.
What is the InChIKey of N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide?
The InChIKey is DOYHMASXCGPTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O/c1-3-18(27)25-8-10-26(11-9-25)19(23-13-22)24-14(2)4-5-15-6-7-16(20)17(21)12-15/h3,6-7,12,14H,1,8-11H2,2H3,(H,23,24).
What are the key properties of N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide?
N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide has a molecular weight of 404.30 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide is sourced from PubChem (CID 139330127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).