7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide

C20H28ClN3O3 — CID 138012782

IUPAC7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2
InChIInChI=1S/C20H28ClN3O3/c1-16(25)24-13-12-23(11-7-20(24)8-14-27-15-9-20)19(26)22-10-6-17-2-4-18(21)5-3-17/h2-5H,6-15H2,1H3,(H,22,26)
InChIKeyKVACXDHHMKUUSA-UHFFFAOYSA-N
MW393.92 g/mol
LogP2.70
Rot. Bonds3

About 7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide

7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide (PubChem CID 138012782) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is 7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide.

Molecular Properties

Compound Name7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide
PubChem CID138012782
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2
InChIInChI=1S/C20H28ClN3O3/c1-16(25)24-13-12-23(11-7-20(24)8-14-27-15-9-20)19(26)22-10-6-17-2-4-18(21)5-3-17/h2-5H,6-15H2,1H3,(H,22,26)
InChIKeyKVACXDHHMKUUSA-UHFFFAOYSA-N
XLogP2.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108891864
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CID 108989697
N-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109096
N-[2-(4-chlorophenyl)ethyl]-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113109947
N-[2-(4-chlorophenyl)ethyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
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4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide
CID 3773187
8-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20906739
N-[2-(4-chlorophenyl)ethyl]-1-(4-ethylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108974114
N-[2-(4-chlorophenyl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106832
N-[2-(4-chlorophenyl)ethyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108891987
N-[2-(4-chlorophenyl)ethyl]-2-(4-morpholin-4-ylphenyl)acetamide
CID 110412816
4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid
CID 62968342

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide?
The IUPAC name of 7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide (CID 138012782) is 7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide.
What is the SMILES notation for 7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide?
The canonical SMILES for 7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide is CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2.
What is the InChIKey of 7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide?
The InChIKey is KVACXDHHMKUUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-16(25)24-13-12-23(11-7-20(24)8-14-27-15-9-20)19(26)22-10-6-17-2-4-18(21)5-3-17/h2-5H,6-15H2,1H3,(H,22,26).
What are the key properties of 7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide?
7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-N-[2-(4-chlorophenyl)ethyl]-3-oxa-7,10-diazaspiro[5.6]dodecane-10-carboxamide is sourced from PubChem (CID 138012782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).