(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

C20H21N3O3 — CID 1181186

IUPAC(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H21N3O3/c1-25-15-8-9-18(26-2)14(13-15)7-10-20(24)21-12-11-19-22-16-5-3-4-6-17(16)23-19/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23)/b10-7+
InChIKeySXDKGCMVRCIVQC-JXMROGBWSA-N
MW351.41 g/mol
LogP2.95
Rot. Bonds7

About (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 1181186) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID1181186
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H21N3O3/c1-25-15-8-9-18(26-2)14(13-15)7-10-20(24)21-12-11-19-22-16-5-3-4-6-17(16)23-19/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23)/b10-7+
InChIKeySXDKGCMVRCIVQC-JXMROGBWSA-N
XLogP2.95
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (CID 1181186) is (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is SXDKGCMVRCIVQC-JXMROGBWSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-15-8-9-18(26-2)14(13-15)7-10-20(24)21-12-11-19-22-16-5-3-4-6-17(16)23-19/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23)/b10-7+.
What are the key properties of (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 351.41 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1181186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).