CID 169187652

C27H53BN2O4 — CID 169187652

IUPAC—
SMILES[B]C1OC(COC)C(OC(C)(C)C)C1NC(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H53BN2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-26(31)30-23-24(34-27(2,3)4)22(21-32-5)33-25(23)28/h22-25H,6-21H2,1-5H3,(H2,29,30,31)
InChIKeyJPEYVJVGTZKKTH-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.86
Rot. Bonds19

About CID 169187652

CID 169187652 (PubChem CID 169187652) has the molecular formula C27H53BN2O4 and a molecular weight of 480.54 g/mol.

Molecular Properties

Compound NameCID 169187652
PubChem CID169187652
Molecular FormulaC27H53BN2O4
Molecular Weight480.54 g/mol
Exact Mass480.41
IUPAC Name—
SMILES[B]C1OC(COC)C(OC(C)(C)C)C1NC(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H53BN2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-26(31)30-23-24(34-27(2,3)4)22(21-32-5)33-25(23)28/h22-25H,6-21H2,1-5H3,(H2,29,30,31)
InChIKeyJPEYVJVGTZKKTH-UHFFFAOYSA-N
XLogP5.86
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
CID 169069435
CID 169069435
1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
CID 91230133
methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 69151123
tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 175392022
1-butyl-3-octylurea
CID 17269600
tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 167357067
CID 54062484
CID 54062484
3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265326
tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate
CID 11696385
1-tert-butyl-3-hexylurea
CID 115571487
1-butyl-3-(3-methoxycyclopentyl)urea
CID 103082290

Frequently Asked Questions

What is the IUPAC name of CID 169187652?
The IUPAC name of CID 169187652 (CID 169187652) is not available.
What is the SMILES notation for CID 169187652?
The canonical SMILES for CID 169187652 is [B]C1OC(COC)C(OC(C)(C)C)C1NC(=O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of CID 169187652?
The InChIKey is JPEYVJVGTZKKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53BN2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-26(31)30-23-24(34-27(2,3)4)22(21-32-5)33-25(23)28/h22-25H,6-21H2,1-5H3,(H2,29,30,31).
What are the key properties of CID 169187652?
CID 169187652 has a molecular weight of 480.54 g/mol, XLogP of 5.86, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169187652 is sourced from PubChem (CID 169187652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).