[6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C23H35N3O — CID 45216325

IUPAC[6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCc1ccc(CN2CCC3(CC2)CC3C(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C23H35N3O/c1-3-19-5-7-20(8-6-19)18-25-13-9-23(10-14-25)17-21(23)22(27)26-12-4-11-24(2)15-16-26/h5-8,21H,3-4,9-18H2,1-2H3
InChIKeyFGBIPPATQGALOS-UHFFFAOYSA-N
MW369.55 g/mol
LogP3.02
Rot. Bonds4

About [6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 45216325) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is [6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID45216325
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC Name[6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCc1ccc(CN2CCC3(CC2)CC3C(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C23H35N3O/c1-3-19-5-7-20(8-6-19)18-25-13-9-23(10-14-25)17-21(23)22(27)26-12-4-11-24(2)15-16-26/h5-8,21H,3-4,9-18H2,1-2H3
InChIKeyFGBIPPATQGALOS-UHFFFAOYSA-N
XLogP3.02
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 126466560
[6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45179643
[6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45179126
[6-(2-ethylbutyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 126465312
[6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45201757
[6-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 56856094
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
[6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45189479
1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one
CID 126466867
(4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
CID 45174378
N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide
CID 45169695
[(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 42277091

Frequently Asked Questions

What is the IUPAC name of [6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 45216325) is [6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CCc1ccc(CN2CCC3(CC2)CC3C(=O)N2CCCN(C)CC2)cc1.
What is the InChIKey of [6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is FGBIPPATQGALOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O/c1-3-19-5-7-20(8-6-19)18-25-13-9-23(10-14-25)17-21(23)22(27)26-12-4-11-24(2)15-16-26/h5-8,21H,3-4,9-18H2,1-2H3.
What are the key properties of [6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 369.55 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 45216325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).