3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea

C22H40N6O4 — CID 24847587

IUPAC3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea
SMILESO=NN(CCCCCCCCN(N=O)C(=O)NC1CCCCC1)C(=O)NC1CCCCC1
InChIInChI=1S/C22H40N6O4/c29-21(23-19-13-7-5-8-14-19)27(25-31)17-11-3-1-2-4-12-18-28(26-32)22(30)24-20-15-9-6-10-16-20/h19-20H,1-18H2,(H,23,29)(H,24,30)
InChIKeyNACBVLVAOJZKPZ-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.38
Rot. Bonds13

About 3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea

3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea (PubChem CID 24847587) has the molecular formula C22H40N6O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea.

Molecular Properties

Compound Name3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea
PubChem CID24847587
Molecular FormulaC22H40N6O4
Molecular Weight452.60 g/mol
Exact Mass452.31
IUPAC Name3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea
SMILESO=NN(CCCCCCCCN(N=O)C(=O)NC1CCCCC1)C(=O)NC1CCCCC1
InChIInChI=1S/C22H40N6O4/c29-21(23-19-13-7-5-8-14-19)27(25-31)17-11-3-1-2-4-12-18-28(26-32)22(30)24-20-15-9-6-10-16-20/h19-20H,1-18H2,(H,23,29)(H,24,30)
InChIKeyNACBVLVAOJZKPZ-UHFFFAOYSA-N
XLogP5.38
TPSA123.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea
CID 4263270
3-cyclohexyl-1-(3-hydroxypropyl)-1-propan-2-ylurea
CID 54916723
1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea
CID 13401961
N-cycloheptyl-2-[5-hydroxypentyl(methyl)amino]acetamide
CID 107204158
1-(3-aminopropyl)-1-cyclobutyl-3-cyclohexylurea
CID 102874242
3-[cyclooctylcarbamoyl(cyclopropyl)amino]propanoic acid
CID 61181431
1-butyl-3-cyclopentyl-1-propylurea
CID 108902721
3-cyclohexyl-1-[2-(5-ethoxypentoxy)ethyl]-1-methylurea
CID 142463129
N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189
1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea
CID 4134451
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 113231661
3-cyclopentyl-1-[3-(dimethylamino)propyl]-1-ethylurea
CID 102974783

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea?
The IUPAC name of 3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea (CID 24847587) is 3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea.
What is the SMILES notation for 3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea?
The canonical SMILES for 3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea is O=NN(CCCCCCCCN(N=O)C(=O)NC1CCCCC1)C(=O)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea?
The InChIKey is NACBVLVAOJZKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O4/c29-21(23-19-13-7-5-8-14-19)27(25-31)17-11-3-1-2-4-12-18-28(26-32)22(30)24-20-15-9-6-10-16-20/h19-20H,1-18H2,(H,23,29)(H,24,30).
What are the key properties of 3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea?
3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea has a molecular weight of 452.60 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea is sourced from PubChem (CID 24847587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).