tert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate

C22H28Cl2N2O3 — CID 139335500

IUPACtert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate
SMILESCC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H28Cl2N2O3/c1-14(5-6-15-7-12-18(23)19(24)13-15)25-20(27)16-8-10-17(11-9-16)26-21(28)29-22(2,3)4/h7,12-14,16-17H,8-11H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyTXRFQGQMZLTJIS-UHFFFAOYSA-N
MW439.38 g/mol
LogP4.93
Rot. Bonds3

About tert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate

tert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate (PubChem CID 139335500) has the molecular formula C22H28Cl2N2O3 and a molecular weight of 439.38 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate
PubChem CID139335500
Molecular FormulaC22H28Cl2N2O3
Molecular Weight439.38 g/mol
Exact Mass438.15
IUPAC Nametert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate
SMILESCC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H28Cl2N2O3/c1-14(5-6-15-7-12-18(23)19(24)13-15)25-20(27)16-8-10-17(11-9-16)26-21(28)29-22(2,3)4/h7,12-14,16-17H,8-11H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyTXRFQGQMZLTJIS-UHFFFAOYSA-N
XLogP4.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate (CID 139335500) is tert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate is CC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)C1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate?
The InChIKey is TXRFQGQMZLTJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O3/c1-14(5-6-15-7-12-18(23)19(24)13-15)25-20(27)16-8-10-17(11-9-16)26-21(28)29-22(2,3)4/h7,12-14,16-17H,8-11H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate?
tert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate has a molecular weight of 439.38 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 139335500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).