1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea

C31H39N3O2 — CID 73061113

IUPAC1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea
SMILESCC(NC(=O)NC1CCC(CCNCc2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H39N3O2/c1-24(31(36,27-13-7-3-8-14-27)28-15-9-4-10-16-28)33-30(35)34-29-19-17-25(18-20-29)21-22-32-23-26-11-5-2-6-12-26/h2-16,24-25,29,32,36H,17-23H2,1H3,(H2,33,34,35)
InChIKeyGSCNBENOLHMLKR-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.35
Rot. Bonds10

About 1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea

1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea (PubChem CID 73061113) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea
PubChem CID73061113
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea
SMILESCC(NC(=O)NC1CCC(CCNCc2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H39N3O2/c1-24(31(36,27-13-7-3-8-14-27)28-15-9-4-10-16-28)33-30(35)34-29-19-17-25(18-20-29)21-22-32-23-26-11-5-2-6-12-26/h2-16,24-25,29,32,36H,17-23H2,1H3,(H2,33,34,35)
InChIKeyGSCNBENOLHMLKR-UHFFFAOYSA-N
XLogP5.35
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(9H-fluoren-9-ylamino)ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
CID 11526943
1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
CID 11598713
1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
CID 11641933
1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea
CID 69080828
1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
CID 51023472
2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate
CID 69078670
1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea
CID 89145990
N-(1-hydroxy-1,1-diphenylpropan-2-yl)-2-(1-methylpiperidin-4-yl)acetamide
CID 156609416
1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea
CID 91464277
1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea
CID 11706448
1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea
CID 76639179
N-benzyl-2-(cyclohexylcarbamoylamino)propanamide
CID 60573206

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea?
The IUPAC name of 1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea (CID 73061113) is 1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea.
What is the SMILES notation for 1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea?
The canonical SMILES for 1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea is CC(NC(=O)NC1CCC(CCNCc2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea?
The InChIKey is GSCNBENOLHMLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-24(31(36,27-13-7-3-8-14-27)28-15-9-4-10-16-28)33-30(35)34-29-19-17-25(18-20-29)21-22-32-23-26-11-5-2-6-12-26/h2-16,24-25,29,32,36H,17-23H2,1H3,(H2,33,34,35).
What are the key properties of 1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea?
1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea has a molecular weight of 485.67 g/mol, XLogP of 5.35, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea is sourced from PubChem (CID 73061113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).