N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide

C26H30N4O3 — CID 45272751

IUPACN-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide
SMILESCOCCCn1c(CN2C(=O)/C(=[N+](/[O-])C3CCCCC3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C26H30N4O3/c1-33-17-9-16-28-23-15-8-6-13-21(23)27-24(28)18-29-22-14-7-5-12-20(22)25(26(29)31)30(32)19-10-3-2-4-11-19/h5-8,12-15,19H,2-4,9-11,16-18H2,1H3/b30-25+
InChIKeyRCSPQGGDAGZSOY-QCWLDUFUSA-N
MW446.55 g/mol
LogP4.25
Rot. Bonds7

About N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide

N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide (PubChem CID 45272751) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide.

Molecular Properties

Compound NameN-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide
PubChem CID45272751
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide
SMILESCOCCCn1c(CN2C(=O)/C(=[N+](/[O-])C3CCCCC3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C26H30N4O3/c1-33-17-9-16-28-23-15-8-6-13-21(23)27-24(28)18-29-22-14-7-5-12-20(22)25(26(29)31)30(32)19-10-3-2-4-11-19/h5-8,12-15,19H,2-4,9-11,16-18H2,1H3/b30-25+
InChIKeyRCSPQGGDAGZSOY-QCWLDUFUSA-N
XLogP4.25
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
CID 142160012
2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 18885338
1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-nitrosoindol-2-ol
CID 135730689
2-ethyl-1-[2-(3-methoxypropoxy)ethyl]benzimidazole
CID 103184188
1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one
CID 74058194
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one
CID 23517120
2-[[1-[(4-phenylpiperidin-1-yl)methyl]benzimidazol-2-yl]methyl]isoindole-1,3-dione
CID 3087655
1-(4-methoxybutyl)-2-methylbenzimidazole
CID 104649828
2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 18885411
N-[2-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
CID 18888795
2-cyclohexyl-1-[3-(3-methoxyphenoxy)propyl]benzimidazole
CID 16996621
3-[2-[(2-methylpiperidin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol
CID 82311802

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide?
The IUPAC name of N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide (CID 45272751) is N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide.
What is the SMILES notation for N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide?
The canonical SMILES for N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide is COCCCn1c(CN2C(=O)/C(=[N+](/[O-])C3CCCCC3)c3ccccc32)nc2ccccc21.
What is the InChIKey of N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide?
The InChIKey is RCSPQGGDAGZSOY-QCWLDUFUSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-33-17-9-16-28-23-15-8-6-13-21(23)27-24(28)18-29-22-14-7-5-12-20(22)25(26(29)31)30(32)19-10-3-2-4-11-19/h5-8,12-15,19H,2-4,9-11,16-18H2,1H3/b30-25+.
What are the key properties of N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide?
N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide has a molecular weight of 446.55 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide is sourced from PubChem (CID 45272751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).