N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline

C22H18N6O — CID 135921055

IUPACN-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline
SMILESCOc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H18N6O/c1-29-15-12-10-14(11-13-15)27-28-20(21-23-16-6-2-3-7-17(16)24-21)22-25-18-8-4-5-9-19(18)26-22/h2-13,27H,1H3,(H,23,24)(H,25,26)
InChIKeySVCDBBLRGHOXFK-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.31
Rot. Bonds5

About N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline

N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline (PubChem CID 135921055) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline.

Molecular Properties

Compound NameN-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline
PubChem CID135921055
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC NameN-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline
SMILESCOc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H18N6O/c1-29-15-12-10-14(11-13-15)27-28-20(21-23-16-6-2-3-7-17(16)24-21)22-25-18-8-4-5-9-19(18)26-22/h2-13,27H,1H3,(H,23,24)(H,25,26)
InChIKeySVCDBBLRGHOXFK-UHFFFAOYSA-N
XLogP4.31
TPSA90.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[2-(1H-benzimidazol-2-yl)-1-(4-methoxyphenyl)ethylidene]amino]aniline
CID 6520440
N-[(E)-[(1E)-1-(1H-benzimidazol-2-yl)-1-(phenylhydrazinylidene)propan-2-ylidene]amino]aniline
CID 135773416
N-[(E)-[(1Z)-1-(1H-benzimidazol-2-yl)-1-(phenylhydrazinylidene)propan-2-ylidene]amino]aniline
CID 135576795
3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one
CID 135545421
(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 136822653
N-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-carboxamide
CID 584328
3-[(E)-N-anilino-C-(4-methoxybenzoyl)carbonimidoyl]-1H-quinoxalin-2-one
CID 135423303
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methoxyaniline
CID 53411479
(2Z)-2-(1H-benzimidazol-2-yl)-1-(4-methoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]hydrazinylidene]ethanone
CID 135691045
ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate
CID 135555016
(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135548549
4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
CID 4094799

Frequently Asked Questions

What is the IUPAC name of N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline?
The IUPAC name of N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline (CID 135921055) is N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline.
What is the SMILES notation for N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline?
The canonical SMILES for N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline is COc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline?
The InChIKey is SVCDBBLRGHOXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c1-29-15-12-10-14(11-13-15)27-28-20(21-23-16-6-2-3-7-17(16)24-21)22-25-18-8-4-5-9-19(18)26-22/h2-13,27H,1H3,(H,23,24)(H,25,26).
What are the key properties of N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline?
N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline has a molecular weight of 382.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline is sourced from PubChem (CID 135921055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).