2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine

C21H38N4O2 — CID 170592304

IUPAC2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine
SMILESCCCCC1=NC2(CCCN(C=O)C2)C(=O)N1C(C)C.CN1CCCCC1
InChIInChI=1S/C15H25N3O2.C6H13N/c1-4-5-7-13-16-15(14(20)18(13)12(2)3)8-6-9-17(10-15)11-19;1-7-5-3-2-4-6-7/h11-12H,4-10H2,1-3H3;2-6H2,1H3
InChIKeyIEHWKDXKTFXDFT-UHFFFAOYSA-N
MW378.56 g/mol
LogP2.92
Rot. Bonds5

About 2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine

2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine (PubChem CID 170592304) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine.

Molecular Properties

Compound Name2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine
PubChem CID170592304
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine
SMILESCCCCC1=NC2(CCCN(C=O)C2)C(=O)N1C(C)C.CN1CCCCC1
InChIInChI=1S/C15H25N3O2.C6H13N/c1-4-5-7-13-16-15(14(20)18(13)12(2)3)8-6-9-17(10-15)11-19;1-7-5-3-2-4-6-7/h11-12H,4-10H2,1-3H3;2-6H2,1H3
InChIKeyIEHWKDXKTFXDFT-UHFFFAOYSA-N
XLogP2.92
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-(3-Methylbutyl)-8-[3-(2-oxopiperidin-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46985749
9-(1-Fluorocyclopropanecarbonyl)-3-propan-2-yl-2-propyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592401
2-Butyl-3-propan-2-yl-9-(3,3,3-trifluoropropanoyl)-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 170592402
8-[(1-Ethyl-6-oxopiperidin-3-yl)carbonyl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46982807
Tert-butyl 4-(3-ethyl-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
CID 59279681
2-Methyl-9-piperidin-4-yl-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
CID 59279744
Tert-butyl 4-(2-methyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
CID 59279746
Tert-butyl 4-(3-ethyl-4-oxo-2-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
CID 59373373
Tert-butyl 4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carboxylate
CID 59373404
Tert-butyl 4-(2-ethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
CID 59373410
Tert-butyl 4-(2,3-dimethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
CID 59373481
Tert-butyl 4-(2,3-diethyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl)piperidine-1-carboxylate
CID 59373498

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine?
The IUPAC name of 2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine (CID 170592304) is 2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine.
What is the SMILES notation for 2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine?
The canonical SMILES for 2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine is CCCCC1=NC2(CCCN(C=O)C2)C(=O)N1C(C)C.CN1CCCCC1.
What is the InChIKey of 2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine?
The InChIKey is IEHWKDXKTFXDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.C6H13N/c1-4-5-7-13-16-15(14(20)18(13)12(2)3)8-6-9-17(10-15)11-19;1-7-5-3-2-4-6-7/h11-12H,4-10H2,1-3H3;2-6H2,1H3.
What are the key properties of 2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine?
2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine has a molecular weight of 378.56 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-oxo-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-ene-9-carbaldehyde;1-methylpiperidine is sourced from PubChem (CID 170592304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).