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

C27H28ClNO3 — CID 44589783

IUPACN-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)naphthalene-1-carboxamide
SMILESO=C(c1cccc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C27H28ClNO3/c28-22-10-8-20(9-11-22)14-17-29(23-12-15-27(16-13-23)31-18-19-32-27)26(30)25-7-3-5-21-4-1-2-6-24(21)25/h1-11,23H,12-19H2
InChIKeySHLSRXBVKHESGD-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.86
Rot. Bonds5

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

N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)naphthalene-1-carboxamide (PubChem CID 44589783) has the molecular formula C27H28ClNO3 and a molecular weight of 449.98 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)naphthalene-1-carboxamide
PubChem CID44589783
Molecular FormulaC27H28ClNO3
Molecular Weight449.98 g/mol
Exact Mass449.18
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)naphthalene-1-carboxamide
SMILESO=C(c1cccc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C27H28ClNO3/c28-22-10-8-20(9-11-22)14-17-29(23-12-15-27(16-13-23)31-18-19-32-27)26(30)25-7-3-5-21-4-1-2-6-24(21)25/h1-11,23H,12-19H2
InChIKeySHLSRXBVKHESGD-UHFFFAOYSA-N
XLogP5.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.86
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
trans-N-(4-chlorophenethyl)-N-(4-hydroxycyclohexyl)-1-naphthamide
CID 25110775
N-(4-chlorophenethyl)-2-isobutyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzamide
CID 44589819
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)-2-(methoxymethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzamide
CID 44589818
N-(4-chlorophenethyl)-2-ethyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzamide
CID 44589820
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-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one
CID 118601673

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)naphthalene-1-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)naphthalene-1-carboxamide (CID 44589783) is N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)naphthalene-1-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)naphthalene-1-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)naphthalene-1-carboxamide is O=C(c1cccc2ccccc12)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)naphthalene-1-carboxamide?
The InChIKey is SHLSRXBVKHESGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO3/c28-22-10-8-20(9-11-22)14-17-29(23-12-15-27(16-13-23)31-18-19-32-27)26(30)25-7-3-5-21-4-1-2-6-24(21)25/h1-11,23H,12-19H2.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)naphthalene-1-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)naphthalene-1-carboxamide has a molecular weight of 449.98 g/mol, XLogP of 5.86, 5 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)naphthalene-1-carboxamide is sourced from PubChem (CID 44589783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).