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

C23H25N3O4 — CID 58740530

IUPAC(E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCOc1ccc2nc(Cc3ccc(/C=C/C(=O)NOC4CCCCO4)cc3)[nH]c2c1
InChIInChI=1S/C23H25N3O4/c1-28-18-10-11-19-20(15-18)25-21(24-19)14-17-7-5-16(6-8-17)9-12-22(27)26-30-23-4-2-3-13-29-23/h5-12,15,23H,2-4,13-14H2,1H3,(H,24,25)(H,26,27)/b12-9+
InChIKeyLQWBCZIVOUJVQH-FMIVXFBMSA-N
MW407.47 g/mol
LogP3.75
Rot. Bonds7

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

(E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 58740530) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID58740530
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCOc1ccc2nc(Cc3ccc(/C=C/C(=O)NOC4CCCCO4)cc3)[nH]c2c1
InChIInChI=1S/C23H25N3O4/c1-28-18-10-11-19-20(15-18)25-21(24-19)14-17-7-5-16(6-8-17)9-12-22(27)26-30-23-4-2-3-13-29-23/h5-12,15,23H,2-4,13-14H2,1H3,(H,24,25)(H,26,27)/b12-9+
InChIKeyLQWBCZIVOUJVQH-FMIVXFBMSA-N
XLogP3.75
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.75
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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Related Compounds

(E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide
CID 58740708
(E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740807
N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide
CID 58740809
(E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740802
(E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86641368
3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 91402154
(E)-3-[4-[[6-(cyclopentylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58740625
2-(4-methoxyphenyl)-N-[(2R)-oxan-2-yl]oxyacetamide
CID 94817277
(E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58740717
(E)-3-(4-cyanophenyl)-N-(oxan-2-yloxy)prop-2-enamide
CID 170189433
[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
CID 90914348
(E)-N-hydroxy-3-[4-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide
CID 58740829

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 58740530) is (E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is COc1ccc2nc(Cc3ccc(/C=C/C(=O)NOC4CCCCO4)cc3)[nH]c2c1.
What is the InChIKey of (E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is LQWBCZIVOUJVQH-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-28-18-10-11-19-20(15-18)25-21(24-19)14-17-7-5-16(6-8-17)9-12-22(27)26-30-23-4-2-3-13-29-23/h5-12,15,23H,2-4,13-14H2,1H3,(H,24,25)(H,26,27)/b12-9+.
What are the key properties of (E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 407.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 58740530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).