[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate

C24H29ClN2O4 — CID 98592685

IUPAC[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C24H29ClN2O4/c1-2-30-20-6-4-19(5-7-20)27(9-3-8-26)21(28)15-31-22(29)23-11-17-10-18(12-23)14-24(25,13-17)16-23/h4-7,17-18H,2-3,9-16H2,1H3/t17-,18-,23?,24?/m0/s1
InChIKeyXXAFXFJRSWSVCI-JSODFGIGSA-N
MW444.96 g/mol
LogP4.45
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate (PubChem CID 98592685) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
PubChem CID98592685
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C24H29ClN2O4/c1-2-30-20-6-4-19(5-7-20)27(9-3-8-26)21(28)15-31-22(29)23-11-17-10-18(12-23)14-24(25,13-17)16-23/h4-7,17-18H,2-3,9-16H2,1H3/t17-,18-,23?,24?/m0/s1
InChIKeyXXAFXFJRSWSVCI-JSODFGIGSA-N
XLogP4.45
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98173341
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509003
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
CID 16522262
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524916
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801137
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 52621407
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55311775
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 42967329
2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98513907
N-(2-cyanoethyl)-2-[cyclopentyl(propan-2-yl)amino]-N-(4-ethoxyphenyl)acetamide
CID 56569940
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855024
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 16535913

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate (CID 98592685) is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate is CCOc1ccc(N(CCC#N)C(=O)COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The InChIKey is XXAFXFJRSWSVCI-JSODFGIGSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-2-30-20-6-4-19(5-7-20)27(9-3-8-26)21(28)15-31-22(29)23-11-17-10-18(12-23)14-24(25,13-17)16-23/h4-7,17-18H,2-3,9-16H2,1H3/t17-,18-,23?,24?/m0/s1.
What are the key properties of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate has a molecular weight of 444.96 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 98592685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).