1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone

C21H21N5O — CID 168992031

IUPAC1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone
SMILESC=N/C(C)=C\C=C(/C)Nc1ccc2c(c1)ncn2-c1ccc(C(C)=O)cn1
InChIInChI=1S/C21H21N5O/c1-14(22-4)5-6-15(2)25-18-8-9-20-19(11-18)24-13-26(20)21-10-7-17(12-23-21)16(3)27/h5-13,25H,4H2,1-3H3/b14-5-,15-6+
InChIKeyBRBLYOZWVIZBSR-YOENDLTHSA-N
MW359.43 g/mol
LogP4.54
Rot. Bonds6

About 1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone

1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone (PubChem CID 168992031) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone
PubChem CID168992031
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone
SMILESC=N/C(C)=C\C=C(/C)Nc1ccc2c(c1)ncn2-c1ccc(C(C)=O)cn1
InChIInChI=1S/C21H21N5O/c1-14(22-4)5-6-15(2)25-18-8-9-20-19(11-18)24-13-26(20)21-10-7-17(12-23-21)16(3)27/h5-13,25H,4H2,1-3H3/b14-5-,15-6+
InChIKeyBRBLYOZWVIZBSR-YOENDLTHSA-N
XLogP4.54
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone (CID 168992031) is 1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone is C=N/C(C)=C\C=C(/C)Nc1ccc2c(c1)ncn2-c1ccc(C(C)=O)cn1.
What is the InChIKey of 1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone?
The InChIKey is BRBLYOZWVIZBSR-YOENDLTHSA-N. The full InChI is InChI=1S/C21H21N5O/c1-14(22-4)5-6-15(2)25-18-8-9-20-19(11-18)24-13-26(20)21-10-7-17(12-23-21)16(3)27/h5-13,25H,4H2,1-3H3/b14-5-,15-6+.
What are the key properties of 1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone?
1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone has a molecular weight of 359.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 168992031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).