(2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide

C24H27N5O — CID 143254687

IUPAC(2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide
SMILESC/C=C(\C=C/C(=C/CC)NCC)C(=O)Nc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIInChI=1S/C24H27N5O/c1-4-9-18(25-6-3)12-11-17(5-2)24(30)27-19-13-14-20-22(16-19)29-23(28-20)21-10-7-8-15-26-21/h5,7-16,25H,4,6H2,1-3H3,(H,27,30)(H,28,29)/b12-11-,17-5+,18-9-
InChIKeyVQJRODUHVPEJBA-IYBNOUDBSA-N
MW401.51 g/mol
LogP4.97
Rot. Bonds8

About (2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide

(2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide (PubChem CID 143254687) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is (2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide
PubChem CID143254687
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name(2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide
SMILESC/C=C(\C=C/C(=C/CC)NCC)C(=O)Nc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIInChI=1S/C24H27N5O/c1-4-9-18(25-6-3)12-11-17(5-2)24(30)27-19-13-14-20-22(16-19)29-23(28-20)21-10-7-8-15-26-21/h5,7-16,25H,4,6H2,1-3H3,(H,27,30)(H,28,29)/b12-11-,17-5+,18-9-
InChIKeyVQJRODUHVPEJBA-IYBNOUDBSA-N
XLogP4.97
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide?
The IUPAC name of (2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide (CID 143254687) is (2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide.
What is the SMILES notation for (2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide?
The canonical SMILES for (2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide is C/C=C(\C=C/C(=C/CC)NCC)C(=O)Nc1ccc2nc(-c3ccccn3)[nH]c2c1.
What is the InChIKey of (2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide?
The InChIKey is VQJRODUHVPEJBA-IYBNOUDBSA-N. The full InChI is InChI=1S/C24H27N5O/c1-4-9-18(25-6-3)12-11-17(5-2)24(30)27-19-13-14-20-22(16-19)29-23(28-20)21-10-7-8-15-26-21/h5,7-16,25H,4,6H2,1-3H3,(H,27,30)(H,28,29)/b12-11-,17-5+,18-9-.
What are the key properties of (2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide?
(2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide has a molecular weight of 401.51 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5Z)-5-(ethylamino)-2-ethylidene-N-(2-pyridin-2-yl-3H-benzimidazol-5-yl)octa-3,5-dienamide is sourced from PubChem (CID 143254687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).