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

C25H41N3O5 — CID 71766522

IUPAC1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
SMILESO=C(Nc1ccccc1)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1
InChIInChI=1S/C25H41N3O5/c29-18-21-23(31)24(32)22(30)17-27(21)15-9-1-2-10-16-28(20-13-7-4-8-14-20)25(33)26-19-11-5-3-6-12-19/h3,5-6,11-12,20-24,29-32H,1-2,4,7-10,13-18H2,(H,26,33)/t21-,22+,23-,24-/m1/s1
InChIKeyJXEBLXZAVWSGMF-UEQSERJNSA-N
MW463.62 g/mol
LogP2.17
Rot. Bonds10

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

1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea (PubChem CID 71766522) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is 1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
PubChem CID71766522
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC Name1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
SMILESO=C(Nc1ccccc1)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1
InChIInChI=1S/C25H41N3O5/c29-18-21-23(31)24(32)22(30)17-27(21)15-9-1-2-10-16-28(20-13-7-4-8-14-20)25(33)26-19-11-5-3-6-12-19/h3,5-6,11-12,20-24,29-32H,1-2,4,7-10,13-18H2,(H,26,33)/t21-,22+,23-,24-/m1/s1
InChIKeyJXEBLXZAVWSGMF-UEQSERJNSA-N
XLogP2.17
TPSA116.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 52.17
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

1-(3-aminopropyl)-1-cyclopentyl-3-phenylurea
CID 43319508
methyl 2-[cyclopentyl(phenylcarbamoyl)amino]acetate
CID 115536075
(2S,3R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411139
1-cyclohexyl-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea
CID 1214877
(3R,4R)-1-(12-aminododecyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 46780261
1-cyclohexyl-1-hydroxy-3-phenylurea
CID 86182203
1-(3-amino-3-sulfanylidenepropyl)-1-cyclopropyl-3-phenylurea
CID 54996612
3-phenyl-1-piperidin-4-yl-1-propylurea
CID 18372791
1-cyclopentyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 54944714
3-[4-(aminomethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea
CID 102865027
1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 67700978
1-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
CID 151779518

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
The IUPAC name of 1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea (CID 71766522) is 1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
The canonical SMILES for 1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea is O=C(Nc1ccccc1)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
The InChIKey is JXEBLXZAVWSGMF-UEQSERJNSA-N. The full InChI is InChI=1S/C25H41N3O5/c29-18-21-23(31)24(32)22(30)17-27(21)15-9-1-2-10-16-28(20-13-7-4-8-14-20)25(33)26-19-11-5-3-6-12-19/h3,5-6,11-12,20-24,29-32H,1-2,4,7-10,13-18H2,(H,26,33)/t21-,22+,23-,24-/m1/s1.
What are the key properties of 1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea has a molecular weight of 463.62 g/mol, XLogP of 2.17, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-phenyl-1-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea is sourced from PubChem (CID 71766522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).