1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one

C21H33N3O2 — CID 56757012

IUPAC1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCC3(CC2)CN(C)CCN3C)ccc1C
InChIInChI=1S/C21H33N3O2/c1-17-5-6-18(15-19(17)26-4)7-8-20(25)24-11-9-21(10-12-24)16-22(2)13-14-23(21)3/h5-6,15H,7-14,16H2,1-4H3
InChIKeyIOBUWICZTUFMOK-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.17
Rot. Bonds4

About 1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one

1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one (PubChem CID 56757012) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one
PubChem CID56757012
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCC3(CC2)CN(C)CCN3C)ccc1C
InChIInChI=1S/C21H33N3O2/c1-17-5-6-18(15-19(17)26-4)7-8-20(25)24-11-9-21(10-12-24)16-22(2)13-14-23(21)3/h5-6,15H,7-14,16H2,1-4H3
InChIKeyIOBUWICZTUFMOK-UHFFFAOYSA-N
XLogP2.17
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60712683
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
3-(4-methoxy-3-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82133342
(5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724380
3-(3-methoxyphenyl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
CID 112534338
2-(3-methoxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 60700942
8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172668694
8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166330446
3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113075310
(3aS,6aS)-5-[3-(3-methoxy-4-methylphenyl)propanoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 162627449
1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
CID 135089416
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one?
The IUPAC name of 1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one (CID 56757012) is 1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one?
The canonical SMILES for 1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one is COc1cc(CCC(=O)N2CCC3(CC2)CN(C)CCN3C)ccc1C.
What is the InChIKey of 1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one?
The InChIKey is IOBUWICZTUFMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-17-5-6-18(15-19(17)26-4)7-8-20(25)24-11-9-21(10-12-24)16-22(2)13-14-23(21)3/h5-6,15H,7-14,16H2,1-4H3.
What are the key properties of 1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one?
1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one has a molecular weight of 359.51 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one is sourced from PubChem (CID 56757012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).