N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene

C21H26N4O3 — CID 143204728

IUPACN-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene
SMILESC=C(C)OCC.COc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1OC
InChIInChI=1S/C16H16N4O2.C5H10O/c1-21-14-9-5-6-11(15(14)22-2)10-17-20-16-18-12-7-3-4-8-13(12)19-16;1-4-6-5(2)3/h3-10H,1-2H3,(H2,18,19,20);2,4H2,1,3H3/b17-10+;
InChIKeyNXFWIGQIWMPUNJ-LZMXEPDESA-N
MW382.46 g/mol
LogP4.58
Rot. Bonds7

About N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene

N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene (PubChem CID 143204728) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene.

Molecular Properties

Compound NameN-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene
PubChem CID143204728
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene
SMILESC=C(C)OCC.COc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1OC
InChIInChI=1S/C16H16N4O2.C5H10O/c1-21-14-9-5-6-11(15(14)22-2)10-17-20-16-18-12-7-3-4-8-13(12)19-16;1-4-6-5(2)3/h3-10H,1-2H3,(H2,18,19,20);2,4H2,1,3H3/b17-10+;
InChIKeyNXFWIGQIWMPUNJ-LZMXEPDESA-N
XLogP4.58
TPSA80.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,8-dimethoxynaphthalen-1-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 3712194
N-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511995
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110512019
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6266969
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031902
N-(2-methylprop-2-enylideneamino)-1H-benzimidazol-2-amine
CID 131854072
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-amine
CID 6220123
2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697070
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-fluoroaniline
CID 9076349
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 21370286
[2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 94844792
2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 135492228

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene?
The IUPAC name of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene (CID 143204728) is N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene.
What is the SMILES notation for N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene?
The canonical SMILES for N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene is C=C(C)OCC.COc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1OC.
What is the InChIKey of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene?
The InChIKey is NXFWIGQIWMPUNJ-LZMXEPDESA-N. The full InChI is InChI=1S/C16H16N4O2.C5H10O/c1-21-14-9-5-6-11(15(14)22-2)10-17-20-16-18-12-7-3-4-8-13(12)19-16;1-4-6-5(2)3/h3-10H,1-2H3,(H2,18,19,20);2,4H2,1,3H3/b17-10+;.
What are the key properties of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene?
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene has a molecular weight of 382.46 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine;2-ethoxyprop-1-ene is sourced from PubChem (CID 143204728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).