9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

C21H35N3O — CID 95191645

IUPAC9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
SMILESCC[C@H](C)Oc1cccc(CN2CCC3(CC2)CN(C)CCN3C)c1
InChIInChI=1S/C21H35N3O/c1-5-18(2)25-20-8-6-7-19(15-20)16-24-11-9-21(10-12-24)17-22(3)13-14-23(21)4/h6-8,15,18H,5,9-14,16-17H2,1-4H3/t18-/m0/s1
InChIKeyLNCAPOWNMQDSDM-SFHVURJKSA-N
MW345.53 g/mol
LogP3.08
Rot. Bonds5

About 9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane (PubChem CID 95191645) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is 9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
PubChem CID95191645
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
SMILESCC[C@H](C)Oc1cccc(CN2CCC3(CC2)CN(C)CCN3C)c1
InChIInChI=1S/C21H35N3O/c1-5-18(2)25-20-8-6-7-19(15-20)16-24-11-9-21(10-12-24)17-22(3)13-14-23(21)4/h6-8,15,18H,5,9-14,16-17H2,1-4H3/t18-/m0/s1
InChIKeyLNCAPOWNMQDSDM-SFHVURJKSA-N
XLogP3.08
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane with MolForge

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Related Compounds

1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride
CID 2994067
1-methyl-4-[(3-propoxyphenyl)methyl]piperazine
CID 70470634
3-amino-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320746
N-[(3-butan-2-yloxyphenyl)methyl]butan-2-amine
CID 54849222
4-benzyl-N-(3-butan-2-yloxyphenyl)piperazine-1-carboxamide
CID 60582953
[3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine
CID 82037299
N-[(3-butan-2-yloxyphenyl)methyl]ethanamine
CID 43278347
1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-ol
CID 51086648
9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70751264
4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine
CID 70327411
2-methoxy-1-[9-[(3-propan-2-yloxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 56903739
[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142785031

Frequently Asked Questions

What is the IUPAC name of 9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane?
The IUPAC name of 9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane (CID 95191645) is 9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane.
What is the SMILES notation for 9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane?
The canonical SMILES for 9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane is CC[C@H](C)Oc1cccc(CN2CCC3(CC2)CN(C)CCN3C)c1.
What is the InChIKey of 9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane?
The InChIKey is LNCAPOWNMQDSDM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H35N3O/c1-5-18(2)25-20-8-6-7-19(15-20)16-24-11-9-21(10-12-24)17-22(3)13-14-23(21)4/h6-8,15,18H,5,9-14,16-17H2,1-4H3/t18-/m0/s1.
What are the key properties of 9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane?
9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane has a molecular weight of 345.53 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane is sourced from PubChem (CID 95191645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).