1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea

C17H32N2O3 — CID 96518766

IUPAC1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea
SMILESC[C@@H]1CC[C@@H](NC(=O)NCCCOC2CCOCC2)[C@H](C)C1
InChIInChI=1S/C17H32N2O3/c1-13-4-5-16(14(2)12-13)19-17(20)18-8-3-9-22-15-6-10-21-11-7-15/h13-16H,3-12H2,1-2H3,(H2,18,19,20)/t13-,14-,16-/m1/s1
InChIKeyQIMFNAIROQJQAH-IIAWOOMASA-N
MW312.45 g/mol
LogP2.70
Rot. Bonds6

About 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea

1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea (PubChem CID 96518766) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea
PubChem CID96518766
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea
SMILESC[C@@H]1CC[C@@H](NC(=O)NCCCOC2CCOCC2)[C@H](C)C1
InChIInChI=1S/C17H32N2O3/c1-13-4-5-16(14(2)12-13)19-17(20)18-8-3-9-22-15-6-10-21-11-7-15/h13-16H,3-12H2,1-2H3,(H2,18,19,20)/t13-,14-,16-/m1/s1
InChIKeyQIMFNAIROQJQAH-IIAWOOMASA-N
XLogP2.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea?
The IUPAC name of 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea (CID 96518766) is 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea.
What is the SMILES notation for 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea?
The canonical SMILES for 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea is C[C@@H]1CC[C@@H](NC(=O)NCCCOC2CCOCC2)[C@H](C)C1.
What is the InChIKey of 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea?
The InChIKey is QIMFNAIROQJQAH-IIAWOOMASA-N. The full InChI is InChI=1S/C17H32N2O3/c1-13-4-5-16(14(2)12-13)19-17(20)18-8-3-9-22-15-6-10-21-11-7-15/h13-16H,3-12H2,1-2H3,(H2,18,19,20)/t13-,14-,16-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea?
1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea has a molecular weight of 312.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-[3-(oxan-4-yloxy)propyl]urea is sourced from PubChem (CID 96518766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).