[4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide

C23H32Cl3N3O4 — CID 70500667

IUPAC[4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.OCC1CCC(CO)CC1
InChIInChI=1S/C15H16Cl3N3O2.C8H16O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;9-5-7-1-2-8(6-10)4-3-7/h3,5,8-10H,2,4,6-7H2,1H3;7-10H,1-6H2
InChIKeyCBLXMUNZBGEDNN-UHFFFAOYSA-N
MW520.89 g/mol
LogP5.38
Rot. Bonds8

About [4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide

[4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (PubChem CID 70500667) has the molecular formula C23H32Cl3N3O4 and a molecular weight of 520.89 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
PubChem CID70500667
Molecular FormulaC23H32Cl3N3O4
Molecular Weight520.89 g/mol
Exact Mass519.15
IUPAC Name[4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.OCC1CCC(CO)CC1
InChIInChI=1S/C15H16Cl3N3O2.C8H16O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;9-5-7-1-2-8(6-10)4-3-7/h3,5,8-10H,2,4,6-7H2,1H3;7-10H,1-6H2
InChIKeyCBLXMUNZBGEDNN-UHFFFAOYSA-N
XLogP5.38
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.89
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The IUPAC name of [4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (CID 70500667) is [4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The canonical SMILES for [4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.OCC1CCC(CO)CC1.
What is the InChIKey of [4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The InChIKey is CBLXMUNZBGEDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3N3O2.C8H16O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;9-5-7-1-2-8(6-10)4-3-7/h3,5,8-10H,2,4,6-7H2,1H3;7-10H,1-6H2.
What are the key properties of [4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
[4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide has a molecular weight of 520.89 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)cyclohexyl]methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is sourced from PubChem (CID 70500667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).