(E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

C28H29N5O3 — CID 130329162

IUPAC(E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1-c1ccc2ncn(CCO)c2c1)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C28H29N5O3/c34-14-11-33-20-30-26-7-3-22(17-27(26)33)25-9-10-29-18-23(25)4-8-28(35)31-24-5-1-21(2-6-24)19-32-12-15-36-16-13-32/h1-10,17-18,20,34H,11-16,19H2,(H,31,35)/b8-4+
InChIKeyQNCHFZLXYQPLNJ-XBXARRHUSA-N
MW483.57 g/mol
LogP3.57
Rot. Bonds8

About (E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

(E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 130329162) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is (E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID130329162
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name(E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1-c1ccc2ncn(CCO)c2c1)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C28H29N5O3/c34-14-11-33-20-30-26-7-3-22(17-27(26)33)25-9-10-29-18-23(25)4-8-28(35)31-24-5-1-21(2-6-24)19-32-12-15-36-16-13-32/h1-10,17-18,20,34H,11-16,19H2,(H,31,35)/b8-4+
InChIKeyQNCHFZLXYQPLNJ-XBXARRHUSA-N
XLogP3.57
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 130329162) is (E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cnccc1-c1ccc2ncn(CCO)c2c1)Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of (E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is QNCHFZLXYQPLNJ-XBXARRHUSA-N. The full InChI is InChI=1S/C28H29N5O3/c34-14-11-33-20-30-26-7-3-22(17-27(26)33)25-9-10-29-18-23(25)4-8-28(35)31-24-5-1-21(2-6-24)19-32-12-15-36-16-13-32/h1-10,17-18,20,34H,11-16,19H2,(H,31,35)/b8-4+.
What are the key properties of (E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
(E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 483.57 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(2-hydroxyethyl)benzimidazol-5-yl]-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 130329162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).