1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea

C18H32N4O2 — CID 111115199

IUPAC1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCn1cc(CCNC(=O)NCC2(O)CCC(C(C)(C)C)CC2)cn1
InChIInChI=1S/C18H32N4O2/c1-17(2,3)15-5-8-18(24,9-6-15)13-20-16(23)19-10-7-14-11-21-22(4)12-14/h11-12,15,24H,5-10,13H2,1-4H3,(H2,19,20,23)
InChIKeyJSOUZQHUQLKCNR-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.23
Rot. Bonds5

About 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea

1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 111115199) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID111115199
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCn1cc(CCNC(=O)NCC2(O)CCC(C(C)(C)C)CC2)cn1
InChIInChI=1S/C18H32N4O2/c1-17(2,3)15-5-8-18(24,9-6-15)13-20-16(23)19-10-7-14-11-21-22(4)12-14/h11-12,15,24H,5-10,13H2,1-4H3,(H2,19,20,23)
InChIKeyJSOUZQHUQLKCNR-UHFFFAOYSA-N
XLogP2.23
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea (CID 111115199) is 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea is Cn1cc(CCNC(=O)NCC2(O)CCC(C(C)(C)C)CC2)cn1.
What is the InChIKey of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is JSOUZQHUQLKCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-17(2,3)15-5-8-18(24,9-6-15)13-20-16(23)19-10-7-14-11-21-22(4)12-14/h11-12,15,24H,5-10,13H2,1-4H3,(H2,19,20,23).
What are the key properties of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 336.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 111115199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).