N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide

C20H30ClN3O3 — CID 18167231

IUPACN-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
SMILESCN(CCOc1ccccc1Cl)C(=O)CCCNC(=O)NC1CCCCC1
InChIInChI=1S/C20H30ClN3O3/c1-24(14-15-27-18-11-6-5-10-17(18)21)19(25)12-7-13-22-20(26)23-16-8-3-2-4-9-16/h5-6,10-11,16H,2-4,7-9,12-15H2,1H3,(H2,22,23,26)
InChIKeyGZAWPTRSSQOYGY-UHFFFAOYSA-N
MW395.93 g/mol
LogP3.59
Rot. Bonds9

About N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide

N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide (PubChem CID 18167231) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
PubChem CID18167231
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC NameN-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
SMILESCN(CCOc1ccccc1Cl)C(=O)CCCNC(=O)NC1CCCCC1
InChIInChI=1S/C20H30ClN3O3/c1-24(14-15-27-18-11-6-5-10-17(18)21)19(25)12-7-13-22-20(26)23-16-8-3-2-4-9-16/h5-6,10-11,16H,2-4,7-9,12-15H2,1H3,(H2,22,23,26)
InChIKeyGZAWPTRSSQOYGY-UHFFFAOYSA-N
XLogP3.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307914
4-(cyclohexylcarbamoylamino)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 134054698
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60988513
N-[(4-bromophenyl)methyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
CID 134057080
1-cycloheptyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969798
N-[(2-chloro-6-fluorophenyl)methyl]-3-(cyclohexylcarbamoylamino)-N-methylpropanamide
CID 18152189
N-[2-(2-chlorophenoxy)ethyl]-4-hydroxy-N-methylpentanamide
CID 79200106
N-[2-(cyclohexylcarbamoylamino)ethyl]-N-(2-ethoxyphenyl)acetamide
CID 113060789
N-[3-[2-(2-chlorophenoxy)ethyl-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 18119353
2-chloro-N-[2-[2-(2-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]benzamide
CID 24551197
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-cyclopentylurea
CID 112976796
N-[2-(2-chlorophenoxy)ethyl]-3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-methylpropanamide
CID 94463249

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide?
The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide (CID 18167231) is N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide.
What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide?
The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide is CN(CCOc1ccccc1Cl)C(=O)CCCNC(=O)NC1CCCCC1.
What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide?
The InChIKey is GZAWPTRSSQOYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-24(14-15-27-18-11-6-5-10-17(18)21)19(25)12-7-13-22-20(26)23-16-8-3-2-4-9-16/h5-6,10-11,16H,2-4,7-9,12-15H2,1H3,(H2,22,23,26).
What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide?
N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide has a molecular weight of 395.93 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide is sourced from PubChem (CID 18167231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).