1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea

C20H31N3O2 — CID 99840857

IUPAC1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea
SMILESCC(C)N(CC1CCC1)C(=O)NC1CCC(O)(c2cccnc2)CC1
InChIInChI=1S/C20H31N3O2/c1-15(2)23(14-16-5-3-6-16)19(24)22-18-8-10-20(25,11-9-18)17-7-4-12-21-13-17/h4,7,12-13,15-16,18,25H,3,5-6,8-11,14H2,1-2H3,(H,22,24)
InChIKeyBAOJMJPDQAIDMB-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.43
Rot. Bonds5

About 1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea

1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea (PubChem CID 99840857) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea
PubChem CID99840857
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea
SMILESCC(C)N(CC1CCC1)C(=O)NC1CCC(O)(c2cccnc2)CC1
InChIInChI=1S/C20H31N3O2/c1-15(2)23(14-16-5-3-6-16)19(24)22-18-8-10-20(25,11-9-18)17-7-4-12-21-13-17/h4,7,12-13,15-16,18,25H,3,5-6,8-11,14H2,1-2H3,(H,22,24)
InChIKeyBAOJMJPDQAIDMB-UHFFFAOYSA-N
XLogP3.43
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-2-(oxolan-2-yl)acetamide
CID 86796662
2-hydroxy-N-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 126796497
3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122009970
1-(cyclobutylmethyl)-3-(4-hydroxycyclohexyl)-1-(1-phenylethyl)urea
CID 111450422
cyclobutyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 95833425
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-3-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 97197401
3-cyclohexyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea
CID 79720446
3-cyclopentyl-1-cyclopropyl-1-(pyridin-3-ylmethyl)urea
CID 71937848
4-[(6-chloropyrazin-2-yl)amino]-1-pyridin-3-ylcyclohexan-1-ol
CID 167801146
1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-pyridin-3-ylurea
CID 95783444
3-cyclohexyl-1-(piperidin-3-ylmethyl)-1-propan-2-ylurea
CID 106629886
3-propan-2-yl-1-pyridin-3-ylcyclobutan-1-ol
CID 103564024

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea?
The IUPAC name of 1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea (CID 99840857) is 1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea?
The canonical SMILES for 1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea is CC(C)N(CC1CCC1)C(=O)NC1CCC(O)(c2cccnc2)CC1.
What is the InChIKey of 1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea?
The InChIKey is BAOJMJPDQAIDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15(2)23(14-16-5-3-6-16)19(24)22-18-8-10-20(25,11-9-18)17-7-4-12-21-13-17/h4,7,12-13,15-16,18,25H,3,5-6,8-11,14H2,1-2H3,(H,22,24).
What are the key properties of 1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea?
1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea has a molecular weight of 345.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-1-propan-2-ylurea is sourced from PubChem (CID 99840857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).