ethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate

C18H18N4O2 — CID 146166357

IUPACethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccccc1N)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H18N4O2/c1-2-24-18(23)12(11-20-14-8-4-3-7-13(14)19)17-21-15-9-5-6-10-16(15)22-17/h3-11,20H,2,19H2,1H3,(H,21,22)/b12-11+
InChIKeyXWPKOKLBOFRGNF-VAWYXSNFSA-N
MW322.37 g/mol
LogP3.16
Rot. Bonds5

About ethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate

ethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate (PubChem CID 146166357) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is ethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate
PubChem CID146166357
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Nameethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccccc1N)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H18N4O2/c1-2-24-18(23)12(11-20-14-8-4-3-7-13(14)19)17-21-15-9-5-6-10-16(15)22-17/h3-11,20H,2,19H2,1H3,(H,21,22)/b12-11+
InChIKeyXWPKOKLBOFRGNF-VAWYXSNFSA-N
XLogP3.16
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate (CID 146166357) is ethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate is CCOC(=O)/C(=C/Nc1ccccc1N)c1nc2ccccc2[nH]1.
What is the InChIKey of ethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate?
The InChIKey is XWPKOKLBOFRGNF-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-2-24-18(23)12(11-20-14-8-4-3-7-13(14)19)17-21-15-9-5-6-10-16(15)22-17/h3-11,20H,2,19H2,1H3,(H,21,22)/b12-11+.
What are the key properties of ethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate?
ethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate has a molecular weight of 322.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-aminoanilino)-2-(1H-benzimidazol-2-yl)prop-2-enoate is sourced from PubChem (CID 146166357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).