ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate

C20H21N3O3 — CID 20832376

IUPACethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/NCC(O)c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N3O3/c1-2-26-20(25)15(19-22-16-10-6-7-11-17(16)23-19)12-21-13-18(24)14-8-4-3-5-9-14/h3-12,18,21,24H,2,13H2,1H3,(H,22,23)/b15-12+
InChIKeyIQZMGWBRLZOIPT-NTCAYCPXSA-N
MW351.41 g/mol
LogP2.79
Rot. Bonds7

About ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate

ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate (PubChem CID 20832376) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate
PubChem CID20832376
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nameethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/NCC(O)c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N3O3/c1-2-26-20(25)15(19-22-16-10-6-7-11-17(16)23-19)12-21-13-18(24)14-8-4-3-5-9-14/h3-12,18,21,24H,2,13H2,1H3,(H,22,23)/b15-12+
InChIKeyIQZMGWBRLZOIPT-NTCAYCPXSA-N
XLogP2.79
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2,2-diethoxyethylamino)prop-2-enoate
CID 5471362
ethyl (Z)-2-(1H-benzimidazol-2-yl)-3-(cyanoamino)prop-2-enoate
CID 5471367
1H-benzimidazol-2-ylmethyl (2R)-2-hydroxy-2-phenylacetate
CID 54117678
ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
CID 12955102
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
CID 110461546
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate
CID 135555016
ethyl 2-[(2-hydroxy-2-phenylethyl)amino]acetate
CID 43393105
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 4010403
ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate
CID 8811294

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate (CID 20832376) is ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate is CCOC(=O)/C(=C/NCC(O)c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate?
The InChIKey is IQZMGWBRLZOIPT-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-26-20(25)15(19-22-16-10-6-7-11-17(16)23-19)12-21-13-18(24)14-8-4-3-5-9-14/h3-12,18,21,24H,2,13H2,1H3,(H,22,23)/b15-12+.
What are the key properties of ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate?
ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate has a molecular weight of 351.41 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(1H-benzimidazol-2-yl)-3-[(2-hydroxy-2-phenylethyl)amino]prop-2-enoate is sourced from PubChem (CID 20832376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).