3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one

C23H25N5O3 — CID 123903927

IUPAC3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)C(=O)C2(CCCNC2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H25N5O3/c1-30-15-10-14(11-16(12-15)31-2)28-21(24)19(20(29)23(28)8-5-9-25-13-23)22-26-17-6-3-4-7-18(17)27-22/h3-4,6-7,10-12,19,24-25H,5,8-9,13H2,1-2H3,(H,26,27)/b24-21-
InChIKeyLKRBJGASBGRVHQ-FLFQWRMESA-N
MW419.49 g/mol
LogP2.85
Rot. Bonds4

About 3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one

3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one (PubChem CID 123903927) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one
PubChem CID123903927
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)C(=O)C2(CCCNC2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H25N5O3/c1-30-15-10-14(11-16(12-15)31-2)28-21(24)19(20(29)23(28)8-5-9-25-13-23)22-26-17-6-3-4-7-18(17)27-22/h3-4,6-7,10-12,19,24-25H,5,8-9,13H2,1-2H3,(H,26,27)/b24-21-
InChIKeyLKRBJGASBGRVHQ-FLFQWRMESA-N
XLogP2.85
TPSA103.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one
CID 123281251
N-[2-[4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide
CID 123149479
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-ethylimino-2,2-dimethylpyrrolidin-3-one
CID 123703047
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one
CID 123909622
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(2-hydroxypropyl)-2-methyl-5-methyliminopyrrolidin-3-one
CID 123153794
N-[2-[4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methylimino-3-oxopyrrolidin-2-yl]ethyl]propanamide
CID 123485559
methyl 1-(3,5-dimethoxyphenyl)-2-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-3-oxopyrrolidine-2-carboxylate
CID 123645556
4-(1H-benzimidazol-2-yl)-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 3806388
N-[[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl]-3-methylpiperidine-3-carboxamide
CID 72863494
2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole
CID 7184333
2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136608753
4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol
CID 136608800

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one (CID 123903927) is 3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one is [H]/N=C1/C(c2nc3ccccc3[nH]2)C(=O)C2(CCCNC2)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one?
The InChIKey is LKRBJGASBGRVHQ-FLFQWRMESA-N. The full InChI is InChI=1S/C23H25N5O3/c1-30-15-10-14(11-16(12-15)31-2)28-21(24)19(20(29)23(28)8-5-9-25-13-23)22-26-17-6-3-4-7-18(17)27-22/h3-4,6-7,10-12,19,24-25H,5,8-9,13H2,1-2H3,(H,26,27)/b24-21-.
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one?
3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one has a molecular weight of 419.49 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 123903927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).