1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C15H27N5O2 — CID 95130552

IUPAC1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCCO[C@H]1CCCC[C@H]1C)c1nncn1C
InChIInChI=1S/C15H27N5O2/c1-11-6-4-5-7-13(11)22-9-8-16-15(21)18-12(2)14-19-17-10-20(14)3/h10-13H,4-9H2,1-3H3,(H2,16,18,21)/t11-,12+,13+/m1/s1
InChIKeyIKVVWAPZIZXFHH-AGIUHOORSA-N
MW309.41 g/mol
LogP1.77
Rot. Bonds6

About 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 95130552) has the molecular formula C15H27N5O2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID95130552
Molecular FormulaC15H27N5O2
Molecular Weight309.41 g/mol
Exact Mass309.22
IUPAC Name1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCCO[C@H]1CCCC[C@H]1C)c1nncn1C
InChIInChI=1S/C15H27N5O2/c1-11-6-4-5-7-13(11)22-9-8-16-15(21)18-12(2)14-19-17-10-20(14)3/h10-13H,4-9H2,1-3H3,(H2,16,18,21)/t11-,12+,13+/m1/s1
InChIKeyIKVVWAPZIZXFHH-AGIUHOORSA-N
XLogP1.77
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
CID 124728449
1-[2-(2-methylcyclohexyl)oxyethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea
CID 56781475
1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
CID 129432106
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(5-methylhexan-2-yl)urea
CID 112828680
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 95134046
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 124850689
tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate
CID 95636183
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 64817909
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 95153196
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
CID 71893352
1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95273150
1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 95130552) is 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is C[C@H](NC(=O)NCCO[C@H]1CCCC[C@H]1C)c1nncn1C.
What is the InChIKey of 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is IKVVWAPZIZXFHH-AGIUHOORSA-N. The full InChI is InChI=1S/C15H27N5O2/c1-11-6-4-5-7-13(11)22-9-8-16-15(21)18-12(2)14-19-17-10-20(14)3/h10-13H,4-9H2,1-3H3,(H2,16,18,21)/t11-,12+,13+/m1/s1.
What are the key properties of 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 309.41 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 95130552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).