N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide

C23H34N4O2 — CID 119159958

IUPACN-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCC2(CCOCC2)C1
InChIInChI=1S/C23H34N4O2/c1-2-24-22(27-12-8-23(18-27)9-13-29-14-10-23)25-16-19-5-3-6-20(15-19)17-26-11-4-7-21(26)28/h3,5-6,15H,2,4,7-14,16-18H2,1H3,(H,24,25)
InChIKeyGQYIUPNFIBBWQY-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.78
Rot. Bonds5

About N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide

N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide (PubChem CID 119159958) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
PubChem CID119159958
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCC2(CCOCC2)C1
InChIInChI=1S/C23H34N4O2/c1-2-24-22(27-12-8-23(18-27)9-13-29-14-10-23)25-16-19-5-3-6-20(15-19)17-26-11-4-7-21(26)28/h3,5-6,15H,2,4,7-14,16-18H2,1H3,(H,24,25)
InChIKeyGQYIUPNFIBBWQY-UHFFFAOYSA-N
XLogP2.78
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.78
H-Bond Donors ≤ 51
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

N-ethyl-3,3-dimethyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111738239
N-ethyl-4-methyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111210904
N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732869
ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162655
methyl 1-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253443
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
4-ethoxy-N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959798
2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366661
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111746719
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111935617
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111996239
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111935616

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide (CID 119159958) is N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCC2(CCOCC2)C1.
What is the InChIKey of N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide?
The InChIKey is GQYIUPNFIBBWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-2-24-22(27-12-8-23(18-27)9-13-29-14-10-23)25-16-19-5-3-6-20(15-19)17-26-11-4-7-21(26)28/h3,5-6,15H,2,4,7-14,16-18H2,1H3,(H,24,25).
What are the key properties of N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide?
N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide has a molecular weight of 398.55 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide is sourced from PubChem (CID 119159958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).