methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate

C19H25N3O4 — CID 123408111

IUPACmethyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate
SMILESCCn1c(CNC(=O)OC(C)(C)C)nc2ccc(C=CC(=O)OC)cc21
InChIInChI=1S/C19H25N3O4/c1-6-22-15-11-13(8-10-17(23)25-5)7-9-14(15)21-16(22)12-20-18(24)26-19(2,3)4/h7-11H,6,12H2,1-5H3,(H,20,24)
InChIKeyLNZRCWKOMXZRQV-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.27
Rot. Bonds5

About methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate

methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate (PubChem CID 123408111) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate
PubChem CID123408111
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namemethyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate
SMILESCCn1c(CNC(=O)OC(C)(C)C)nc2ccc(C=CC(=O)OC)cc21
InChIInChI=1S/C19H25N3O4/c1-6-22-15-11-13(8-10-17(23)25-5)7-9-14(15)21-16(22)12-20-18(24)26-19(2,3)4/h7-11H,6,12H2,1-5H3,(H,20,24)
InChIKeyLNZRCWKOMXZRQV-UHFFFAOYSA-N
XLogP3.27
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate with MolForge

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Related Compounds

3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid
CID 134560810
CID 123368728
CID 123368728
tert-butyl N-[2-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]carbamate
CID 91107429
tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate
CID 174972659
N-[(6-cyano-1-ethylbenzimidazol-2-yl)methyl]acetamide
CID 139469862
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate
CID 53363516
ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate
CID 122420304
methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
CID 68616993
methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363247
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid
CID 134429078
6-ethenyl-1-ethyl-2-[(2-methylpropan-2-yl)oxymethyl]benzimidazole
CID 134560809

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate (CID 123408111) is methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate is CCn1c(CNC(=O)OC(C)(C)C)nc2ccc(C=CC(=O)OC)cc21.
What is the InChIKey of methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate?
The InChIKey is LNZRCWKOMXZRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-6-22-15-11-13(8-10-17(23)25-5)7-9-14(15)21-16(22)12-20-18(24)26-19(2,3)4/h7-11H,6,12H2,1-5H3,(H,20,24).
What are the key properties of methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate?
methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate has a molecular weight of 359.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-5-yl]prop-2-enoate is sourced from PubChem (CID 123408111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).