3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide

C24H39N5O — CID 111745316

IUPAC3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C24H39N5O/c1-4-25-23(29-15-13-24(19-29)11-6-5-7-12-24)27-18-20-9-8-10-21(17-20)22(30)26-14-16-28(2)3/h8-10,17H,4-7,11-16,18-19H2,1-3H3,(H,25,27)(H,26,30)
InChIKeyBXVSIYBYBNHWRF-UHFFFAOYSA-N
MW413.61 g/mol
LogP3.10
Rot. Bonds7

About 3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide

3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 111745316) has the molecular formula C24H39N5O and a molecular weight of 413.61 g/mol. Its IUPAC name is 3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID111745316
Molecular FormulaC24H39N5O
Molecular Weight413.61 g/mol
Exact Mass413.32
IUPAC Name3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C24H39N5O/c1-4-25-23(29-15-13-24(19-29)11-6-5-7-12-24)27-18-20-9-8-10-21(17-20)22(30)26-14-16-28(2)3/h8-10,17H,4-7,11-16,18-19H2,1-3H3,(H,25,27)(H,26,30)
InChIKeyBXVSIYBYBNHWRF-UHFFFAOYSA-N
XLogP3.10
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 110962775
2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111744542
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111207905
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111734854
2-[3-[[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111995709
4-[[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111732974
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745428
3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 111212019
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111125576
N-[2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111745195
3-[[[anilino(piperidin-1-yl)methylidene]amino]methyl]-N-ethylbenzamide
CID 111071160
methyl 1-[N-ethyl-N'-[[3-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253537

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 111745316) is 3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide is CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)N1CCC2(CCCCC2)C1.
What is the InChIKey of 3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is BXVSIYBYBNHWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O/c1-4-25-23(29-15-13-24(19-29)11-6-5-7-12-24)27-18-20-9-8-10-21(17-20)22(30)26-14-16-28(2)3/h8-10,17H,4-7,11-16,18-19H2,1-3H3,(H,25,27)(H,26,30).
What are the key properties of 3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 413.61 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 111745316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).