N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide

C20H25Cl2N3O2 — CID 139335606

IUPACN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
SMILESCC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H25Cl2N3O2/c1-14(5-6-15-7-8-16(21)17(22)13-15)23-19(27)25-11-9-24(10-12-25)18(26)20(2,3)4/h7-8,13-14H,9-12H2,1-4H3,(H,23,27)
InChIKeyGGQAFMHCFJCBOK-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.63
Rot. Bonds1

About N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide

N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide (PubChem CID 139335606) has the molecular formula C20H25Cl2N3O2 and a molecular weight of 410.35 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
PubChem CID139335606
Molecular FormulaC20H25Cl2N3O2
Molecular Weight410.35 g/mol
Exact Mass409.13
IUPAC NameN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
SMILESCC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H25Cl2N3O2/c1-14(5-6-15-7-8-16(21)17(22)13-15)23-19(27)25-11-9-24(10-12-25)18(26)20(2,3)4/h7-8,13-14H,9-12H2,1-4H3,(H,23,27)
InChIKeyGGQAFMHCFJCBOK-UHFFFAOYSA-N
XLogP3.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
CID 139335512
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-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
CID 139335504
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide
CID 139335526
tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate
CID 139335604
N-[4-(3-chloro-4-fluorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboxamide
CID 139335523
[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] N-tert-butylcarbamate
CID 170651077
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 139335460
4-(2,2-dimethylpropanoyl)-N-[1-(4-ethylphenyl)ethyl]piperazine-1-carboxamide
CID 86999696
N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide
CID 139330127
1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one
CID 122421177
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide (CID 139335606) is N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide is CC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)N1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide?
The InChIKey is GGQAFMHCFJCBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O2/c1-14(5-6-15-7-8-16(21)17(22)13-15)23-19(27)25-11-9-24(10-12-25)18(26)20(2,3)4/h7-8,13-14H,9-12H2,1-4H3,(H,23,27).
What are the key properties of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide?
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide has a molecular weight of 410.35 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 139335606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).