N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide

C21H23N3O3 — CID 78769846

IUPACN-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NCc2nc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C21H23N3O3/c1-3-26-18-11-9-15(13-19(18)27-4-2)10-12-21(25)22-14-20-23-16-7-5-6-8-17(16)24-20/h5-13H,3-4,14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyPTJCKVVAMMSTIX-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.69
Rot. Bonds8

About N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide

N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide (PubChem CID 78769846) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
PubChem CID78769846
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)NCc2nc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C21H23N3O3/c1-3-26-18-11-9-15(13-19(18)27-4-2)10-12-21(25)22-14-20-23-16-7-5-6-8-17(16)24-20/h5-13H,3-4,14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyPTJCKVVAMMSTIX-UHFFFAOYSA-N
XLogP3.69
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.69
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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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 78769813
(E)-3-(3,4-diethoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 30878649
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1083517
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 3507020
(E)-3-(3,4-diethoxyphenyl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9103990
(E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide
CID 71627908
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408526
N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 78802016
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
N-(1H-benzimidazol-2-ylmethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 78910043
N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
CID 38203835
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide (CID 78769846) is N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide is CCOc1ccc(C=CC(=O)NCc2nc3ccccc3[nH]2)cc1OCC.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide?
The InChIKey is PTJCKVVAMMSTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-26-18-11-9-15(13-19(18)27-4-2)10-12-21(25)22-14-20-23-16-7-5-6-8-17(16)24-20/h5-13H,3-4,14H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide?
N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide has a molecular weight of 365.43 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 78769846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).