2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone

C25H33N3O — CID 97444814

IUPAC2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCN1C[C@H](c2ccccc2)CC2(CCN(C(=O)CN(C)c3ccccc3)CC2)C1
InChIInChI=1S/C25H33N3O/c1-26-18-22(21-9-5-3-6-10-21)17-25(20-26)13-15-28(16-14-25)24(29)19-27(2)23-11-7-4-8-12-23/h3-12,22H,13-20H2,1-2H3/t22-/m1/s1
InChIKeyAQOUWTQZTOUPGR-JOCHJYFZSA-N
MW391.56 g/mol
LogP3.85
Rot. Bonds4

About 2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone

2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 97444814) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
PubChem CID97444814
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCN1C[C@H](c2ccccc2)CC2(CCN(C(=O)CN(C)c3ccccc3)CC2)C1
InChIInChI=1S/C25H33N3O/c1-26-18-22(21-9-5-3-6-10-21)17-25(20-26)13-15-28(16-14-25)24(29)19-27(2)23-11-7-4-8-12-23/h3-12,22H,13-20H2,1-2H3/t22-/m1/s1
InChIKeyAQOUWTQZTOUPGR-JOCHJYFZSA-N
XLogP3.85
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-2-methylsulfanylethanone
CID 72868702
1,1-dimethyl-3-[2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-2-oxoethyl]urea
CID 72904104
3-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 97157011
3-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 72941270
1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-3-morpholin-4-ylpropan-1-one
CID 97189725
1-[(4S)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-2-(dimethylamino)ethanone
CID 97202268
[(4R)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-morpholin-4-ylmethanone
CID 97453778
(1-cyclopropylpyrrol-2-yl)-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97192769
[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone
CID 97446177
2-methyl-9-methylsulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 72928821
(4S)-2-ethyl-N,N-dimethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97149228
(1-ethyl-5-methylpyrazol-4-yl)-[(4R)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97199126

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone (CID 97444814) is 2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone is CN1C[C@H](c2ccccc2)CC2(CCN(C(=O)CN(C)c3ccccc3)CC2)C1.
What is the InChIKey of 2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is AQOUWTQZTOUPGR-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33N3O/c1-26-18-22(21-9-5-3-6-10-21)17-25(20-26)13-15-28(16-14-25)24(29)19-27(2)23-11-7-4-8-12-23/h3-12,22H,13-20H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 391.56 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylanilino)-1-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 97444814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).