1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine

C36H37N6O2P — CID 123167168

IUPAC1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine
SMILESCn1c(C=NC(P)COCc2ccc(COCC(/N=C/c3nc4ccccc4n3C)c3ccccc3)cc2)nc2ccccc21
InChIInChI=1S/C36H37N6O2P/c1-41-32-14-8-6-12-29(32)39-34(41)20-37-31(28-10-4-3-5-11-28)24-43-22-26-16-18-27(19-17-26)23-44-25-36(45)38-21-35-40-30-13-7-9-15-33(30)42(35)2/h3-21,31,36H,22-25,45H2,1-2H3/b37-20+,38-21?
InChIKeyFTHORSMACZZNSJ-JOKORUIJSA-N
MW616.71 g/mol
LogP6.67
Rot. Bonds13

About 1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine

1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine (PubChem CID 123167168) has the molecular formula C36H37N6O2P and a molecular weight of 616.71 g/mol. Its IUPAC name is 1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine.

Molecular Properties

Compound Name1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine
PubChem CID123167168
Molecular FormulaC36H37N6O2P
Molecular Weight616.71 g/mol
Exact Mass616.27
IUPAC Name1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine
SMILESCn1c(C=NC(P)COCc2ccc(COCC(/N=C/c3nc4ccccc4n3C)c3ccccc3)cc2)nc2ccccc21
InChIInChI=1S/C36H37N6O2P/c1-41-32-14-8-6-12-29(32)39-34(41)20-37-31(28-10-4-3-5-11-28)24-43-22-26-16-18-27(19-17-26)23-44-25-36(45)38-21-35-40-30-13-7-9-15-33(30)42(35)2/h3-21,31,36H,22-25,45H2,1-2H3/b37-20+,38-21?
InChIKeyFTHORSMACZZNSJ-JOKORUIJSA-N
XLogP6.67
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine
CID 18173
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1-(4-nitrophenyl)-N-[(1R)-1-phenyl-2-phenylmethoxyethyl]methanimine
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1-methyl-2-[2-(4-methylphenyl)ethenyl]benzimidazole
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1-(1-methylbenzimidazol-2-yl)-N-(1,3,5-trimethylpyrazol-4-yl)methanimine
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1-(1-methylbenzimidazol-2-yl)-N-[2-(2-trimethylsilyloxyphenyl)ethyl]methanimine
CID 90462876
N-[(1R)-1-phenyl-2-[(6-pyrazin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine
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1-methyl-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
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1-methyl-2-(2-thiophen-2-ylethenyl)benzimidazole
CID 5115727
(S)-[1-(2-ethoxyethyl)benzimidazol-2-yl]-phenylmethanol
CID 6998450

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine?
The IUPAC name of 1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine (CID 123167168) is 1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine.
What is the SMILES notation for 1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine?
The canonical SMILES for 1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine is Cn1c(C=NC(P)COCc2ccc(COCC(/N=C/c3nc4ccccc4n3C)c3ccccc3)cc2)nc2ccccc21.
What is the InChIKey of 1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine?
The InChIKey is FTHORSMACZZNSJ-JOKORUIJSA-N. The full InChI is InChI=1S/C36H37N6O2P/c1-41-32-14-8-6-12-29(32)39-34(41)20-37-31(28-10-4-3-5-11-28)24-43-22-26-16-18-27(19-17-26)23-44-25-36(45)38-21-35-40-30-13-7-9-15-33(30)42(35)2/h3-21,31,36H,22-25,45H2,1-2H3/b37-20+,38-21?.
What are the key properties of 1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine?
1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine has a molecular weight of 616.71 g/mol, XLogP of 6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzimidazol-2-yl)-N-[2-[[4-[[2-[(1-methylbenzimidazol-2-yl)methylideneamino]-2-phosphanylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]methanimine is sourced from PubChem (CID 123167168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).