3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea

C23H45N3O4 — CID 123731834

IUPAC3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
SMILESCC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)CC1CO)C1CCCCC1
InChIInChI=1S/C23H45N3O4/c1-23(2,3)24-22(30)26(18-11-7-6-8-12-18)14-10-5-4-9-13-25-16-21(29)20(28)15-19(25)17-27/h18-21,27-29H,4-17H2,1-3H3,(H,24,30)
InChIKeyAOSOGNSCZKEZFW-UHFFFAOYSA-N
MW427.63 g/mol
LogP2.48
Rot. Bonds9

About 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea

3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea (PubChem CID 123731834) has the molecular formula C23H45N3O4 and a molecular weight of 427.63 g/mol. Its IUPAC name is 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
PubChem CID123731834
Molecular FormulaC23H45N3O4
Molecular Weight427.63 g/mol
Exact Mass427.34
IUPAC Name3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
SMILESCC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)CC1CO)C1CCCCC1
InChIInChI=1S/C23H45N3O4/c1-23(2,3)24-22(30)26(18-11-7-6-8-12-18)14-10-5-4-9-13-25-16-21(29)20(28)15-19(25)17-27/h18-21,27-29H,4-17H2,1-3H3,(H,24,30)
InChIKeyAOSOGNSCZKEZFW-UHFFFAOYSA-N
XLogP2.48
TPSA96.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ihvr-19029
CID 71713800
1-cyclohexyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 71713640
1-cyclohexyl-3-propyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 71713799
(2R,3R,4R,5S)-N-butyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxamide
CID 76314822
1-(2,3,4,5,6-Pentahydroxyhexyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 60083103
1-Cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 78156038
1-Cyclohexyl-3-propyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 78156094
3-tert-butyl-1-cyclohexyl-1-[6-[(2S,4S,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 89830324
3-Tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)-3-oxopiperidin-1-yl]hexyl]urea
CID 123324040
[(3S,4S,5R,6R)-1-[6-[tert-butylcarbamoyl(cyclohexyl)amino]hexyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] 2-methylpropyl carbonate
CID 132015571
[4-Butoxycarbonyloxy-1-[6-[tert-butylcarbamoyl(cyclohexyl)amino]hexyl]-5-hydroxy-6-(hydroxymethyl)piperidin-3-yl] butyl carbonate
CID 132041778
Butyl [1-[6-[tert-butylcarbamoyl(cyclohexyl)amino]hexyl]-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] carbonate
CID 132041779

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
The IUPAC name of 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea (CID 123731834) is 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea.
What is the SMILES notation for 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
The canonical SMILES for 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea is CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)CC1CO)C1CCCCC1.
What is the InChIKey of 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
The InChIKey is AOSOGNSCZKEZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3O4/c1-23(2,3)24-22(30)26(18-11-7-6-8-12-18)14-10-5-4-9-13-25-16-21(29)20(28)15-19(25)17-27/h18-21,27-29H,4-17H2,1-3H3,(H,24,30).
What are the key properties of 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea has a molecular weight of 427.63 g/mol, XLogP of 2.48, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-cyclohexyl-1-[6-[4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea is sourced from PubChem (CID 123731834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).