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

C18H32N4O2 — CID 111481801

IUPAC1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCC(NC(=O)NCC1(O)CCC(C(C)(C)C)CC1)c1cnn(C)c1
InChIInChI=1S/C18H32N4O2/c1-13(14-10-20-22(5)11-14)21-16(23)19-12-18(24)8-6-15(7-9-18)17(2,3)4/h10-11,13,15,24H,6-9,12H2,1-5H3,(H2,19,21,23)
InChIKeyMDIQSBGREBFXSI-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.75
Rot. Bonds4

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

1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 111481801) 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-[1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID111481801
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCC(NC(=O)NCC1(O)CCC(C(C)(C)C)CC1)c1cnn(C)c1
InChIInChI=1S/C18H32N4O2/c1-13(14-10-20-22(5)11-14)21-16(23)19-12-18(24)8-6-15(7-9-18)17(2,3)4/h10-11,13,15,24H,6-9,12H2,1-5H3,(H2,19,21,23)
InChIKeyMDIQSBGREBFXSI-UHFFFAOYSA-N
XLogP2.75
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-4-oxobutanamide
CID 166221535
1-(3-hydroxybutyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111507032
1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 95932504
1-(2-hydroxy-2-propylpentyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111507020
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 71990077
3,3-dimethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 45147216
1-cyclohexyl-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 35276366
1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111631153
1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-3-[(2-propan-2-yloxyphenyl)methyl]urea
CID 96518471
1-(4-methylcyclohexyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 71868289
1-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 125441973
1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(quinolin-8-ylmethyl)urea
CID 71869938

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea (CID 111481801) is 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea is CC(NC(=O)NCC1(O)CCC(C(C)(C)C)CC1)c1cnn(C)c1.
What is the InChIKey of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is MDIQSBGREBFXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-13(14-10-20-22(5)11-14)21-16(23)19-12-18(24)8-6-15(7-9-18)17(2,3)4/h10-11,13,15,24H,6-9,12H2,1-5H3,(H2,19,21,23).
What are the key properties of 1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 336.48 g/mol, XLogP of 2.75, 4 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-[1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 111481801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).