(E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide

C26H30N4O3 — CID 58740708

IUPAC(E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cc2nc3ccc(N4CCCC4)cc3[nH]2)cc1)NOC1CCCCO1
InChIInChI=1S/C26H30N4O3/c31-25(29-33-26-5-1-4-16-32-26)13-10-19-6-8-20(9-7-19)17-24-27-22-12-11-21(18-23(22)28-24)30-14-2-3-15-30/h6-13,18,26H,1-5,14-17H2,(H,27,28)(H,29,31)/b13-10+
InChIKeyONTQBEWJSCPWJQ-JLHYYAGUSA-N
MW446.55 g/mol
LogP4.34
Rot. Bonds7

About (E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide

(E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide (PubChem CID 58740708) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide
PubChem CID58740708
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name(E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cc2nc3ccc(N4CCCC4)cc3[nH]2)cc1)NOC1CCCCO1
InChIInChI=1S/C26H30N4O3/c31-25(29-33-26-5-1-4-16-32-26)13-10-19-6-8-20(9-7-19)17-24-27-22-12-11-21(18-23(22)28-24)30-14-2-3-15-30/h6-13,18,26H,1-5,14-17H2,(H,27,28)(H,29,31)/b13-10+
InChIKeyONTQBEWJSCPWJQ-JLHYYAGUSA-N
XLogP4.34
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide (CID 58740708) is (E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(Cc2nc3ccc(N4CCCC4)cc3[nH]2)cc1)NOC1CCCCO1.
What is the InChIKey of (E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is ONTQBEWJSCPWJQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H30N4O3/c31-25(29-33-26-5-1-4-16-32-26)13-10-19-6-8-20(9-7-19)17-24-27-22-12-11-21(18-23(22)28-24)30-14-2-3-15-30/h6-13,18,26H,1-5,14-17H2,(H,27,28)(H,29,31)/b13-10+.
What are the key properties of (E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide?
(E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 446.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 58740708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).