tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate

C22H29ClN4O4 — CID 139335604

IUPACtert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate
SMILESCC(=O)Nc1cc(C#CC(C)NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C22H29ClN4O4/c1-15(6-7-17-8-9-18(23)19(14-17)25-16(2)28)24-20(29)26-10-12-27(13-11-26)21(30)31-22(3,4)5/h8-9,14-15H,10-13H2,1-5H3,(H,24,29)(H,25,28)
InChIKeyRDDMIKZWCHIYQL-UHFFFAOYSA-N
MW448.95 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate (PubChem CID 139335604) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate
PubChem CID139335604
Molecular FormulaC22H29ClN4O4
Molecular Weight448.95 g/mol
Exact Mass448.19
IUPAC Nametert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate
SMILESCC(=O)Nc1cc(C#CC(C)NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C22H29ClN4O4/c1-15(6-7-17-8-9-18(23)19(14-17)25-16(2)28)24-20(29)26-10-12-27(13-11-26)21(30)31-22(3,4)5/h8-9,14-15H,10-13H2,1-5H3,(H,24,29)(H,25,28)
InChIKeyRDDMIKZWCHIYQL-UHFFFAOYSA-N
XLogP3.30
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 139335606
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
CID 139330139
N-[4-(3-chloro-4-fluorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboxamide
CID 139335523
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 60580692
tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 2815818
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide
CID 142950902
tert-butyl 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 44549256
tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110424428
1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998706
1-O-tert-butyl 4-O-[1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46625850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate (CID 139335604) is tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate is CC(=O)Nc1cc(C#CC(C)NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl.
What is the InChIKey of tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is RDDMIKZWCHIYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O4/c1-15(6-7-17-8-9-18(23)19(14-17)25-16(2)28)24-20(29)26-10-12-27(13-11-26)21(30)31-22(3,4)5/h8-9,14-15H,10-13H2,1-5H3,(H,24,29)(H,25,28).
What are the key properties of tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 448.95 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 139335604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).