1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea

C14H28N2O3 — CID 110936450

IUPAC1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C14H28N2O3/c1-12(2)19-10-6-9-15-13(17)16-11-14(18)7-4-3-5-8-14/h12,18H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyWTFYTFOQTIPDFY-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.80
Rot. Bonds7

About 1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea

1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea (PubChem CID 110936450) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea.

Molecular Properties

Compound Name1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea
PubChem CID110936450
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C14H28N2O3/c1-12(2)19-10-6-9-15-13(17)16-11-14(18)7-4-3-5-8-14/h12,18H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyWTFYTFOQTIPDFY-UHFFFAOYSA-N
XLogP1.80
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-hydroxycycloheptyl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea
CID 111426754
1-[3-[di(propan-2-yl)amino]propyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111542851
1-[(4-propan-2-yloxybutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 106004382
4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid
CID 122023208
1-[(1-phenylcyclobutyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 86925087
1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea
CID 111435245
1-(3-ethoxy-4-methylpentyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111542826
1-[(1-hydroxycyclopentyl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]urea
CID 111104008
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104207
N-[(1-hydroxycyclohexyl)methyl]-2-methylpropanamide
CID 58767519
N-[(1-hydroxycyclohexyl)methyl]-4-methoxy-2-methylbutanamide
CID 111539886
1-(aminomethyl)-N-(4-propan-2-yloxybutyl)cyclohexane-1-carboxamide
CID 106011493

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
The IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea (CID 110936450) is 1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea.
What is the SMILES notation for 1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
The canonical SMILES for 1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea is CC(C)OCCCNC(=O)NCC1(O)CCCCC1.
What is the InChIKey of 1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
The InChIKey is WTFYTFOQTIPDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-12(2)19-10-6-9-15-13(17)16-11-14(18)7-4-3-5-8-14/h12,18H,3-11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea has a molecular weight of 272.39 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclohexyl)methyl]-3-(3-propan-2-yloxypropyl)urea is sourced from PubChem (CID 110936450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).