ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate

C18H25N3O4 — CID 5471362

IUPACethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\NCC(OCC)OCC)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H25N3O4/c1-4-23-16(24-5-2)12-19-11-13(18(22)25-6-3)17-20-14-9-7-8-10-15(14)21-17/h7-11,16,19H,4-6,12H2,1-3H3,(H,20,21)/b13-11-
InChIKeySWJPPVWOTZQBML-QBFSEMIESA-N
MW347.42 g/mol
LogP2.46
Rot. Bonds10

About ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate

ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate (PubChem CID 5471362) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate
PubChem CID5471362
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nameethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\NCC(OCC)OCC)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H25N3O4/c1-4-23-16(24-5-2)12-19-11-13(18(22)25-6-3)17-20-14-9-7-8-10-15(14)21-17/h7-11,16,19H,4-6,12H2,1-3H3,(H,20,21)/b13-11-
InChIKeySWJPPVWOTZQBML-QBFSEMIESA-N
XLogP2.46
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate (CID 5471362) is ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate is CCOC(=O)/C(=C\NCC(OCC)OCC)c1nc2ccccc2[nH]1.
What is the InChIKey of ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate?
The InChIKey is SWJPPVWOTZQBML-QBFSEMIESA-N. The full InChI is InChI=1S/C18H25N3O4/c1-4-23-16(24-5-2)12-19-11-13(18(22)25-6-3)17-20-14-9-7-8-10-15(14)21-17/h7-11,16,19H,4-6,12H2,1-3H3,(H,20,21)/b13-11-.
What are the key properties of ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate?
ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate has a molecular weight of 347.42 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate is sourced from PubChem (CID 5471362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).