3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea

C21H42N2O2 — CID 18938518

IUPAC3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea
SMILESCCCCCCCCCCCN(C(=O)NC1CCCCC1O)C(C)C
InChIInChI=1S/C21H42N2O2/c1-4-5-6-7-8-9-10-11-14-17-23(18(2)3)21(25)22-19-15-12-13-16-20(19)24/h18-20,24H,4-17H2,1-3H3,(H,22,25)
InChIKeyQMHDTJGPDUWOAP-UHFFFAOYSA-N
MW354.58 g/mol
LogP5.24
Rot. Bonds12

About 3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea

3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea (PubChem CID 18938518) has the molecular formula C21H42N2O2 and a molecular weight of 354.58 g/mol. Its IUPAC name is 3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea.

Molecular Properties

Compound Name3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea
PubChem CID18938518
Molecular FormulaC21H42N2O2
Molecular Weight354.58 g/mol
Exact Mass354.32
IUPAC Name3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea
SMILESCCCCCCCCCCCN(C(=O)NC1CCCCC1O)C(C)C
InChIInChI=1S/C21H42N2O2/c1-4-5-6-7-8-9-10-11-14-17-23(18(2)3)21(25)22-19-15-12-13-16-20(19)24/h18-20,24H,4-17H2,1-3H3,(H,22,25)
InChIKeyQMHDTJGPDUWOAP-UHFFFAOYSA-N
XLogP5.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxycyclohexyl)-1-octyl-1-propan-2-ylurea
CID 18938527
1-methyl-2-[[pentyl(propan-2-yl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 82764894
3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61190174
3-[(1R,2R)-2-hydroxycyclohexyl]-1,1-dimethylurea
CID 40636941
trans-(1R,2R)-2-[[(2S)-heptan-2-yl]amino]cyclohexan-1-ol
CID 124618869
3-cyclohexyl-1-(3-hydroxypropyl)-1-propan-2-ylurea
CID 54916723
N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbutanamide
CID 104957388
2-(nonylamino)cyclohexan-1-ol
CID 62360571
trans-(1S,2S)-2-[pentyl(propan-2-yl)amino]cyclohexan-1-ol
CID 102732042
octadecyl(propan-2-yl)carbamothioic S-acid
CID 87780649
2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide
CID 104927137
trans-(1R,2R)-2-(pentylamino)cyclohexan-1-ol
CID 102730848

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea?
The IUPAC name of 3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea (CID 18938518) is 3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea.
What is the SMILES notation for 3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea?
The canonical SMILES for 3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea is CCCCCCCCCCCN(C(=O)NC1CCCCC1O)C(C)C.
What is the InChIKey of 3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea?
The InChIKey is QMHDTJGPDUWOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O2/c1-4-5-6-7-8-9-10-11-14-17-23(18(2)3)21(25)22-19-15-12-13-16-20(19)24/h18-20,24H,4-17H2,1-3H3,(H,22,25).
What are the key properties of 3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea?
3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea has a molecular weight of 354.58 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxycyclohexyl)-1-propan-2-yl-1-undecylurea is sourced from PubChem (CID 18938518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).