1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol

C22H39NO5 — CID 162462693

IUPAC1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol
SMILESCC1CCC(OCC(O)COC2CCC(N(CC3CO3)CC3CO3)CC2)CC1
InChIInChI=1S/C22H39NO5/c1-16-2-6-19(7-3-16)25-12-18(24)13-26-20-8-4-17(5-9-20)23(10-21-14-27-21)11-22-15-28-22/h16-22,24H,2-15H2,1H3
InChIKeyHHFAOEUBIMBBOU-UHFFFAOYSA-N
MW397.56 g/mol
LogP2.37
Rot. Bonds11

About 1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol

1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol (PubChem CID 162462693) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is 1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol
PubChem CID162462693
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol
SMILESCC1CCC(OCC(O)COC2CCC(N(CC3CO3)CC3CO3)CC2)CC1
InChIInChI=1S/C22H39NO5/c1-16-2-6-19(7-3-16)25-12-18(24)13-26-20-8-4-17(5-9-20)23(10-21-14-27-21)11-22-15-28-22/h16-22,24H,2-15H2,1H3
InChIKeyHHFAOEUBIMBBOU-UHFFFAOYSA-N
XLogP2.37
TPSA66.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-methyloxirane
CID 159772295
1,3-bis[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxy]propan-2-ol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane
CID 161181502
1-[2-[cyclopropyl(methyl)amino]ethylamino]-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 62977053
1-[[2-hydroxy-3-(4-methylcyclohexyl)oxypropyl]amino]-4-methylpentan-2-ol
CID 107152434
1-[(4-methylcyclohexyl)amino]-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60633137
1-(4-methylcyclohexyl)oxy-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol
CID 61040454
1-(2,6-dimethylanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 62332086
N-butyl-N-(oxiran-2-ylmethyl)cyclopropanamine
CID 61441728
1-(4-methylcyclohexyl)oxy-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63711316
1-(4-methylcyclohexyl)oxy-3-[(3-methylcyclopentyl)amino]propan-2-ol
CID 114545713
1-(4-methylcyclohexyl)oxy-3-(5-methylhexan-2-ylamino)propan-2-ol
CID 60634451
1-(4-methylcyclohexyl)oxy-3-(2-methylpentan-3-ylamino)propan-2-ol
CID 61469442

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol?
The IUPAC name of 1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol (CID 162462693) is 1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for 1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for 1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol is CC1CCC(OCC(O)COC2CCC(N(CC3CO3)CC3CO3)CC2)CC1.
What is the InChIKey of 1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol?
The InChIKey is HHFAOEUBIMBBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5/c1-16-2-6-19(7-3-16)25-12-18(24)13-26-20-8-4-17(5-9-20)23(10-21-14-27-21)11-22-15-28-22/h16-22,24H,2-15H2,1H3.
What are the key properties of 1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol?
1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol has a molecular weight of 397.56 g/mol, XLogP of 2.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(oxiran-2-ylmethyl)amino]cyclohexyl]oxy-3-(4-methylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 162462693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).