1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide

C22H41N5O — CID 111744335

IUPAC1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C22H41N5O/c1-2-24-21(27-17-12-22(18-27)10-4-3-5-11-22)25-13-6-7-14-26-15-8-19(9-16-26)20(23)28/h19H,2-18H2,1H3,(H2,23,28)(H,24,25)
InChIKeyLDPRDFDQYHDBTG-UHFFFAOYSA-N
MW391.60 g/mol
LogP2.59
Rot. Bonds7

About 1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide

1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide (PubChem CID 111744335) has the molecular formula C22H41N5O and a molecular weight of 391.60 g/mol. Its IUPAC name is 1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
PubChem CID111744335
Molecular FormulaC22H41N5O
Molecular Weight391.60 g/mol
Exact Mass391.33
IUPAC Name1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C22H41N5O/c1-2-24-21(27-17-12-22(18-27)10-4-3-5-11-22)25-13-6-7-14-26-15-8-19(9-16-26)20(23)28/h19H,2-18H2,1H3,(H2,23,28)(H,24,25)
InChIKeyLDPRDFDQYHDBTG-UHFFFAOYSA-N
XLogP2.59
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111740430
1-[4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111145118
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745007
methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate
CID 111744736
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745179
N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733102
N'-(4-ethoxybutyl)-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733162
N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732430
N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732442
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745286
N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744491
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744296

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide (CID 111744335) is 1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide is CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCC2(CCCCC2)C1.
What is the InChIKey of 1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
The InChIKey is LDPRDFDQYHDBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O/c1-2-24-21(27-17-12-22(18-27)10-4-3-5-11-22)25-13-6-7-14-26-15-8-19(9-16-26)20(23)28/h19H,2-18H2,1H3,(H2,23,28)(H,24,25).
What are the key properties of 1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide has a molecular weight of 391.60 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111744335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).