(2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone

C21H33N3O2 — CID 56747964

IUPAC(2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone
SMILESCCCCOc1ccccc1C(=O)N1CCC2(CC1)CN(C)CCN2C
InChIInChI=1S/C21H33N3O2/c1-4-5-16-26-19-9-7-6-8-18(19)20(25)24-12-10-21(11-13-24)17-22(2)14-15-23(21)3/h6-9H,4-5,10-17H2,1-3H3
InChIKeyGIZLMFRLMVKVCK-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.72
Rot. Bonds5

About (2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone

(2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone (PubChem CID 56747964) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name(2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone
PubChem CID56747964
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name(2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone
SMILESCCCCOc1ccccc1C(=O)N1CCC2(CC1)CN(C)CCN2C
InChIInChI=1S/C21H33N3O2/c1-4-5-16-26-19-9-7-6-8-18(19)20(25)24-12-10-21(11-13-24)17-22(2)14-15-23(21)3/h6-9H,4-5,10-17H2,1-3H3
InChIKeyGIZLMFRLMVKVCK-UHFFFAOYSA-N
XLogP2.72
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.72
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

[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
CID 4981271
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
CID 54793753
3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one
CID 171908073
2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
CID 95216348
(5R)-7-methyl-2-(2-propoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 95201542
2-butoxybenzoic acid;carbonic acid
CID 137455653
(5-chloro-2-hydroxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone
CID 56740177
2-butoxy-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4941081
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-ethoxyphenyl)methanone
CID 17250136
(2-ethoxyphenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304464
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110

Frequently Asked Questions

What is the IUPAC name of (2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of (2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone (CID 56747964) is (2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for (2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for (2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone is CCCCOc1ccccc1C(=O)N1CCC2(CC1)CN(C)CCN2C.
What is the InChIKey of (2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is GIZLMFRLMVKVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-4-5-16-26-19-9-7-6-8-18(19)20(25)24-12-10-21(11-13-24)17-22(2)14-15-23(21)3/h6-9H,4-5,10-17H2,1-3H3.
What are the key properties of (2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone?
(2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 359.51 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 56747964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).