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

C19H37N3O5 — CID 78156038

IUPAC1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
SMILESNC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1
InChIInChI=1S/C19H37N3O5/c20-19(27)22(14-8-4-3-5-9-14)11-7-2-1-6-10-21-12-16(24)18(26)17(25)15(21)13-23/h14-18,23-26H,1-13H2,(H2,20,27)
InChIKeyPTRHEDBKMKYEAR-UHFFFAOYSA-N
MW387.52 g/mol
LogP0.02
Rot. Bonds9

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

1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea (PubChem CID 78156038) has the molecular formula C19H37N3O5 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
PubChem CID78156038
Molecular FormulaC19H37N3O5
Molecular Weight387.52 g/mol
Exact Mass387.27
IUPAC Name1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
SMILESNC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1
InChIInChI=1S/C19H37N3O5/c20-19(27)22(14-8-4-3-5-9-14)11-7-2-1-6-10-21-12-16(24)18(26)17(25)15(21)13-23/h14-18,23-26H,1-13H2,(H2,20,27)
InChIKeyPTRHEDBKMKYEAR-UHFFFAOYSA-N
XLogP0.02
TPSA130.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 71580338
CID 71580338
Ihvr-19029
CID 71713800
N-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]acetamide
CID 71720173
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
US10376502, Entry 8
CID 71766381
(2R,3R,4R,5S)-N-butyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxamide
CID 76314822
N-cyclohexyl-2,2-dimethyl-N-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide
CID 78120059
1-Cyclohexyl-3-propyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 78156094
N-cyclohexyl-2,2-dimethyl-N-[6-[(4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide
CID 89826690
3-tert-butyl-1-cyclohexyl-1-[6-[(2S,4S,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
CID 89830324
(2R,3R,4R,5S)-1-[6-(cyclohexylamino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 89830450

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
The IUPAC name of 1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea (CID 78156038) is 1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea.
What is the SMILES notation for 1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
The canonical SMILES for 1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea is NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
The InChIKey is PTRHEDBKMKYEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O5/c20-19(27)22(14-8-4-3-5-9-14)11-7-2-1-6-10-21-12-16(24)18(26)17(25)15(21)13-23/h14-18,23-26H,1-13H2,(H2,20,27).
What are the key properties of 1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea has a molecular weight of 387.52 g/mol, XLogP of 0.02, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea is sourced from PubChem (CID 78156038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).