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

C27H34ClNO3 — CID 44589819

IUPACN-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(2-methylpropyl)benzamide
SMILESCC(C)Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C27H34ClNO3/c1-20(2)19-22-5-3-4-6-25(22)26(30)29(16-13-21-7-9-23(28)10-8-21)24-11-14-27(15-12-24)31-17-18-32-27/h3-10,20,24H,11-19H2,1-2H3
InChIKeyVNFVOFXOTNLHHE-UHFFFAOYSA-N
MW456.03 g/mol
LogP5.91
Rot. Bonds7

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

N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(2-methylpropyl)benzamide (PubChem CID 44589819) has the molecular formula C27H34ClNO3 and a molecular weight of 456.03 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(2-methylpropyl)benzamide
PubChem CID44589819
Molecular FormulaC27H34ClNO3
Molecular Weight456.03 g/mol
Exact Mass455.22
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(2-methylpropyl)benzamide
SMILESCC(C)Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C27H34ClNO3/c1-20(2)19-22-5-3-4-6-25(22)26(30)29(16-13-21-7-9-23(28)10-8-21)24-11-14-27(15-12-24)31-17-18-32-27/h3-10,20,24H,11-19H2,1-2H3
InChIKeyVNFVOFXOTNLHHE-UHFFFAOYSA-N
XLogP5.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(2-methylpropyl)benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(2-methylpropyl)benzamide (CID 44589819) is N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(2-methylpropyl)benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(2-methylpropyl)benzamide is CC(C)Cc1ccccc1C(=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-(2-methylpropyl)benzamide?
The InChIKey is VNFVOFXOTNLHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClNO3/c1-20(2)19-22-5-3-4-6-25(22)26(30)29(16-13-21-7-9-23(28)10-8-21)24-11-14-27(15-12-24)31-17-18-32-27/h3-10,20,24H,11-19H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(2-methylpropyl)benzamide?
N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(2-methylpropyl)benzamide has a molecular weight of 456.03 g/mol, XLogP of 5.91, 7 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-(2-methylpropyl)benzamide is sourced from PubChem (CID 44589819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).