1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea

C16H31N3O2 — CID 136585215

IUPAC1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea
SMILESCCCCNC(=O)NC[C@@H]1CCCC[C@@H]1N1CCOCC1
InChIInChI=1S/C16H31N3O2/c1-2-3-8-17-16(20)18-13-14-6-4-5-7-15(14)19-9-11-21-12-10-19/h14-15H,2-13H2,1H3,(H2,17,18,20)/t14-,15-/m0/s1
InChIKeyYHLSHYIQWGGOBA-GJZGRUSLSA-N
MW297.44 g/mol
LogP1.98
Rot. Bonds6

About 1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea

1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea (PubChem CID 136585215) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea
PubChem CID136585215
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea
SMILESCCCCNC(=O)NC[C@@H]1CCCC[C@@H]1N1CCOCC1
InChIInChI=1S/C16H31N3O2/c1-2-3-8-17-16(20)18-13-14-6-4-5-7-15(14)19-9-11-21-12-10-19/h14-15H,2-13H2,1H3,(H2,17,18,20)/t14-,15-/m0/s1
InChIKeyYHLSHYIQWGGOBA-GJZGRUSLSA-N
XLogP1.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.98
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-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea?
The IUPAC name of 1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea (CID 136585215) is 1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea.
What is the SMILES notation for 1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea?
The canonical SMILES for 1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea is CCCCNC(=O)NC[C@@H]1CCCC[C@@H]1N1CCOCC1.
What is the InChIKey of 1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea?
The InChIKey is YHLSHYIQWGGOBA-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-2-3-8-17-16(20)18-13-14-6-4-5-7-15(14)19-9-11-21-12-10-19/h14-15H,2-13H2,1H3,(H2,17,18,20)/t14-,15-/m0/s1.
What are the key properties of 1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea?
1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea has a molecular weight of 297.44 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]methyl]urea is sourced from PubChem (CID 136585215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).