(E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide

C27H34N4O2 — CID 59528999

IUPAC(E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESC=C/C=C(\C=C)CN(C/C=C/CCC=C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CC
InChIInChI=1S/C27H34N4O2/c1-5-9-10-11-12-18-30(20-22(7-3)13-6-2)21-26-28-24-19-23(15-17-27(32)29-33)14-16-25(24)31(26)8-4/h5-7,11-17,19,33H,1-3,8-10,18,20-21H2,4H3,(H,29,32)/b12-11+,17-15+,22-13+
InChIKeyCZECKUYEHYMTCJ-XQMZAMDJSA-N
MW446.60 g/mol
LogP5.20
Rot. Bonds14

About (E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 59528999) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID59528999
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide
SMILESC=C/C=C(\C=C)CN(C/C=C/CCC=C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CC
InChIInChI=1S/C27H34N4O2/c1-5-9-10-11-12-18-30(20-22(7-3)13-6-2)21-26-28-24-19-23(15-17-27(32)29-33)14-16-25(24)31(26)8-4/h5-7,11-17,19,33H,1-3,8-10,18,20-21H2,4H3,(H,29,32)/b12-11+,17-15+,22-13+
InChIKeyCZECKUYEHYMTCJ-XQMZAMDJSA-N
XLogP5.20
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide (CID 59528999) is (E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide is C=C/C=C(\C=C)CN(C/C=C/CCC=C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CC.
What is the InChIKey of (E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is CZECKUYEHYMTCJ-XQMZAMDJSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-5-9-10-11-12-18-30(20-22(7-3)13-6-2)21-26-28-24-19-23(15-17-27(32)29-33)14-16-25(24)31(26)8-4/h5-7,11-17,19,33H,1-3,8-10,18,20-21H2,4H3,(H,29,32)/b12-11+,17-15+,22-13+.
What are the key properties of (E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 446.60 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[[(2E)-2-ethenylpenta-2,4-dienyl]-[(2E)-hepta-2,6-dienyl]amino]methyl]-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 59528999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).