methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate

C20H29N3O2 — CID 53363799

IUPACmethyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate
SMILESCCCCc1nc2cc(/C=C/C(=O)OC)ccc2n1CCN(C)CC
InChIInChI=1S/C20H29N3O2/c1-5-7-8-19-21-17-15-16(10-12-20(24)25-4)9-11-18(17)23(19)14-13-22(3)6-2/h9-12,15H,5-8,13-14H2,1-4H3/b12-10+
InChIKeyWWOQDHQOYFACDI-ZRDIBKRKSA-N
MW343.47 g/mol
LogP3.52
Rot. Bonds9

About methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate

methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate (PubChem CID 53363799) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate
PubChem CID53363799
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Namemethyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate
SMILESCCCCc1nc2cc(/C=C/C(=O)OC)ccc2n1CCN(C)CC
InChIInChI=1S/C20H29N3O2/c1-5-7-8-19-21-17-15-16(10-12-20(24)25-4)9-11-18(17)23(19)14-13-22(3)6-2/h9-12,15H,5-8,13-14H2,1-4H3/b12-10+
InChIKeyWWOQDHQOYFACDI-ZRDIBKRKSA-N
XLogP3.52
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363247
methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363348
methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate
CID 53363516
methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
CID 68616993
3-[2-(5-cyanopentyl)-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76610792
methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate
CID 53363883
(E)-3-[1-[3-[ethyl(propyl)amino]propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 143019515
(E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)
CID 53364054
N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
CID 71557093
1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide
CID 22013758
(E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 88934376
(E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 142694659

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate (CID 53363799) is methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate is CCCCc1nc2cc(/C=C/C(=O)OC)ccc2n1CCN(C)CC.
What is the InChIKey of methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate?
The InChIKey is WWOQDHQOYFACDI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-5-7-8-19-21-17-15-16(10-12-20(24)25-4)9-11-18(17)23(19)14-13-22(3)6-2/h9-12,15H,5-8,13-14H2,1-4H3/b12-10+.
What are the key properties of methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate?
methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate has a molecular weight of 343.47 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate is sourced from PubChem (CID 53363799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).