N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide

C25H30ClNO3 — CID 44589820

IUPACN-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C25H30ClNO3/c1-2-20-5-3-4-6-23(20)24(28)27(16-13-19-7-9-21(26)10-8-19)22-11-14-25(15-12-22)29-17-18-30-25/h3-10,22H,2,11-18H2,1H3
InChIKeyVOFYNVHKDAYHLU-UHFFFAOYSA-N
MW427.97 g/mol
LogP5.27
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide

N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide (PubChem CID 44589820) has the molecular formula C25H30ClNO3 and a molecular weight of 427.97 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide
PubChem CID44589820
Molecular FormulaC25H30ClNO3
Molecular Weight427.97 g/mol
Exact Mass427.19
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C25H30ClNO3/c1-2-20-5-3-4-6-23(20)24(28)27(16-13-19-7-9-21(26)10-8-19)22-11-14-25(15-12-22)29-17-18-30-25/h3-10,22H,2,11-18H2,1H3
InChIKeyVOFYNVHKDAYHLU-UHFFFAOYSA-N
XLogP5.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.97
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide
CID 44581547
N-((S)-1-(4-chlorophenyl)-4-morpholinobutan-2-yl)-2-ethyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzamide
CID 44581573
N-(4-chlorophenethyl)-2-isobutyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzamide
CID 44589819
8-(4-Chlorobenzoyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 2242062
N-[1-(4-chlorophenyl)-3-(dimethylamino)propan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)naphthalene-1-carboxamide
CID 25193057
Ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate
CID 44581449
3-(4-Chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid
CID 44581483
N-[2-(4-chlorophenyl)ethyl]-2-[(dimethylamino)methyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzamide
CID 44581574
N-(4-chlorophenethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-naphthamide
CID 44589783
N-(4-chlorophenethyl)-2-(methoxymethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzamide
CID 44589818
N-((S)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-yl)-2-ethyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzamide
CID 44581572
[3,5-Bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 143118700

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide (CID 44589820) is N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide is CCc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
The InChIKey is VOFYNVHKDAYHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO3/c1-2-20-5-3-4-6-23(20)24(28)27(16-13-19-7-9-21(26)10-8-19)22-11-14-25(15-12-22)29-17-18-30-25/h3-10,22H,2,11-18H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide?
N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide has a molecular weight of 427.97 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-ethylbenzamide is sourced from PubChem (CID 44589820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).