1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

C21H33N3O2 — CID 70722921

IUPAC1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCC2(CCC1=O)CN(CCCOCc1ccccc1)CCN2C
InChIInChI=1S/C21H33N3O2/c1-22-13-11-21(10-9-20(22)25)18-24(15-14-23(21)2)12-6-16-26-17-19-7-4-3-5-8-19/h3-5,7-8H,6,9-18H2,1-2H3
InChIKeyRIIQCATWLGQEDD-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.22
Rot. Bonds6

About 1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70722921) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70722921
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCC2(CCC1=O)CN(CCCOCc1ccccc1)CCN2C
InChIInChI=1S/C21H33N3O2/c1-22-13-11-21(10-9-20(22)25)18-24(15-14-23(21)2)12-6-16-26-17-19-7-4-3-5-8-19/h3-5,7-8H,6,9-18H2,1-2H3
InChIKeyRIIQCATWLGQEDD-UHFFFAOYSA-N
XLogP2.22
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,10-dimethyl-4-(2-propoxyethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70710897
(6S)-1-methyl-4-(3-phenylpropyl)-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132773
(6S)-4-(furan-3-ylmethyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97204877
4-[(4-tert-butylphenyl)methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70759678
(6S)-1,10-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132062
(6R)-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97154134
1,10-dimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72845317
(6R)-4-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 100905563
formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol
CID 154918067
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
(1-methylcyclopropyl)-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 137336558
3-[[(6S)-10-(2-methoxyethyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzonitrile
CID 97204100

Frequently Asked Questions

What is the IUPAC name of 1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70722921) is 1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CCC2(CCC1=O)CN(CCCOCc1ccccc1)CCN2C.
What is the InChIKey of 1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is RIIQCATWLGQEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-22-13-11-21(10-9-20(22)25)18-24(15-14-23(21)2)12-6-16-26-17-19-7-4-3-5-8-19/h3-5,7-8H,6,9-18H2,1-2H3.
What are the key properties of 1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 359.51 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dimethyl-4-(3-phenylmethoxypropyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70722921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).