1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea

C13H26N2O2 — CID 70943618

IUPAC1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea
SMILESCC(C)[C@H]1CCCC[C@H]1NC(=O)NCCCO
InChIInChI=1S/C13H26N2O2/c1-10(2)11-6-3-4-7-12(11)15-13(17)14-8-5-9-16/h10-12,16H,3-9H2,1-2H3,(H2,14,15,17)/t11-,12-/m1/s1
InChIKeyNNOUCPCNHPLWMU-VXGBXAGGSA-N
MW242.36 g/mol
LogP1.88
Rot. Bonds5

About 1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea

1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea (PubChem CID 70943618) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea
PubChem CID70943618
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea
SMILESCC(C)[C@H]1CCCC[C@H]1NC(=O)NCCCO
InChIInChI=1S/C13H26N2O2/c1-10(2)11-6-3-4-7-12(11)15-13(17)14-8-5-9-16/h10-12,16H,3-9H2,1-2H3,(H2,14,15,17)/t11-,12-/m1/s1
InChIKeyNNOUCPCNHPLWMU-VXGBXAGGSA-N
XLogP1.88
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea (CID 70943618) is 1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea is CC(C)[C@H]1CCCC[C@H]1NC(=O)NCCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea?
The InChIKey is NNOUCPCNHPLWMU-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10(2)11-6-3-4-7-12(11)15-13(17)14-8-5-9-16/h10-12,16H,3-9H2,1-2H3,(H2,14,15,17)/t11-,12-/m1/s1.
What are the key properties of 1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea?
1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea has a molecular weight of 242.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[(1R,2R)-2-propan-2-ylcyclohexyl]urea is sourced from PubChem (CID 70943618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).