1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea

C30H60N4O2 — CID 91230133

IUPAC1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
SMILESCCCCCCCCCCCNC(=O)NC1CCCC[C@H]1NC(=O)NCCCCCCCCCCC
InChIInChI=1S/C30H60N4O2/c1-3-5-7-9-11-13-15-17-21-25-31-29(35)33-27-23-19-20-24-28(27)34-30(36)32-26-22-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3,(H2,31,33,35)(H2,32,34,36)/t27-,28?/m1/s1
InChIKeyCYLINPDAWYSDIT-QXPUDEPPSA-N
MW508.84 g/mol
LogP7.96
Rot. Bonds22

About 1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea

1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea (PubChem CID 91230133) has the molecular formula C30H60N4O2 and a molecular weight of 508.84 g/mol. Its IUPAC name is 1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea.

Molecular Properties

Compound Name1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
PubChem CID91230133
Molecular FormulaC30H60N4O2
Molecular Weight508.84 g/mol
Exact Mass508.47
IUPAC Name1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
SMILESCCCCCCCCCCCNC(=O)NC1CCCC[C@H]1NC(=O)NCCCCCCCCCCC
InChIInChI=1S/C30H60N4O2/c1-3-5-7-9-11-13-15-17-21-25-31-29(35)33-27-23-19-20-24-28(27)34-30(36)32-26-22-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3,(H2,31,33,35)(H2,32,34,36)/t27-,28?/m1/s1
InChIKeyCYLINPDAWYSDIT-QXPUDEPPSA-N
XLogP7.96
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.84
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
1-butyl-3-(2-ethylcyclohexyl)urea
CID 115582575
1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 96569161
1-butyl-3-(2-propan-2-ylcyclohexyl)urea
CID 115610978
1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea
CID 102018358
6-[(2-ethylcyclohexyl)carbamoylamino]hexanoic acid
CID 61468058
N-[2-(dodecanoylamino)cyclohexyl]dodecanamide
CID 10299379
1-butyl-3-octylurea
CID 17269600
1-(2-methylcycloheptyl)-3-propylurea
CID 115660989
1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 11392789
1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea
CID 102441197
1-heptyl-3-piperidin-3-ylurea
CID 142180143

Frequently Asked Questions

What is the IUPAC name of 1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea?
The IUPAC name of 1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea (CID 91230133) is 1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea.
What is the SMILES notation for 1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea?
The canonical SMILES for 1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea is CCCCCCCCCCCNC(=O)NC1CCCC[C@H]1NC(=O)NCCCCCCCCCCC.
What is the InChIKey of 1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea?
The InChIKey is CYLINPDAWYSDIT-QXPUDEPPSA-N. The full InChI is InChI=1S/C30H60N4O2/c1-3-5-7-9-11-13-15-17-21-25-31-29(35)33-27-23-19-20-24-28(27)34-30(36)32-26-22-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3,(H2,31,33,35)(H2,32,34,36)/t27-,28?/m1/s1.
What are the key properties of 1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea?
1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea has a molecular weight of 508.84 g/mol, XLogP of 7.96, 22 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea is sourced from PubChem (CID 91230133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).