1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea

C22H41ClN4O2 — CID 20502285

IUPAC1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea
SMILESCN(C)CCCC(CNC(=O)N(CCCl)N=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H41ClN4O2/c1-26(2)16-9-14-22(19-10-5-3-6-11-19,20-12-7-4-8-13-20)18-24-21(28)27(25-29)17-15-23/h19-20H,3-18H2,1-2H3,(H,24,28)
InChIKeyQSTGTZJLCRBYIQ-UHFFFAOYSA-N
MW429.05 g/mol
LogP5.41
Rot. Bonds11

About 1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea

1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea (PubChem CID 20502285) has the molecular formula C22H41ClN4O2 and a molecular weight of 429.05 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea
PubChem CID20502285
Molecular FormulaC22H41ClN4O2
Molecular Weight429.05 g/mol
Exact Mass428.29
IUPAC Name1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea
SMILESCN(C)CCCC(CNC(=O)N(CCCl)N=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H41ClN4O2/c1-26(2)16-9-14-22(19-10-5-3-6-11-19,20-12-7-4-8-13-20)18-24-21(28)27(25-29)17-15-23/h19-20H,3-18H2,1-2H3,(H,24,28)
InChIKeyQSTGTZJLCRBYIQ-UHFFFAOYSA-N
XLogP5.41
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.05
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea
CID 23621334
1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea
CID 10401535
1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
CID 71334036
3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
CID 3049243
3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea
CID 98050008
[6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 19391839
3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea
CID 24847587
1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea
CID 3052551
acetic acid;N-cyclopentadecyl-N',N'-dimethylpropane-1,3-diamine
CID 67913130
1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
CID 3021905
1-(4-chlorophenyl)-1-cyclohexyl-4-(dimethylamino)butan-1-ol
CID 19816182
2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid
CID 10423813

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea (CID 20502285) is 1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea is CN(C)CCCC(CNC(=O)N(CCCl)N=O)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea?
The InChIKey is QSTGTZJLCRBYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41ClN4O2/c1-26(2)16-9-14-22(19-10-5-3-6-11-19,20-12-7-4-8-13-20)18-24-21(28)27(25-29)17-15-23/h19-20H,3-18H2,1-2H3,(H,24,28).
What are the key properties of 1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea?
1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea has a molecular weight of 429.05 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea is sourced from PubChem (CID 20502285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).