methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate

C22H33N3O2 — CID 53363348

IUPACmethyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
SMILESCCCCCCc1nc2cc(/C=C/C(=O)OC)ccc2n1CCNC(C)C
InChIInChI=1S/C22H33N3O2/c1-5-6-7-8-9-21-24-19-16-18(11-13-22(26)27-4)10-12-20(19)25(21)15-14-23-17(2)3/h10-13,16-17,23H,5-9,14-15H2,1-4H3/b13-11+
InChIKeyOHCOMXGCTBMLDG-ACCUITESSA-N
MW371.53 g/mol
LogP4.34
Rot. Bonds11

About methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate

methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate (PubChem CID 53363348) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
PubChem CID53363348
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Namemethyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
SMILESCCCCCCc1nc2cc(/C=C/C(=O)OC)ccc2n1CCNC(C)C
InChIInChI=1S/C22H33N3O2/c1-5-6-7-8-9-21-24-19-16-18(11-13-22(26)27-4)10-12-20(19)25(21)15-14-23-17(2)3/h10-13,16-17,23H,5-9,14-15H2,1-4H3/b13-11+
InChIKeyOHCOMXGCTBMLDG-ACCUITESSA-N
XLogP4.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363799
(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-hydroxy-3-[2-(2-methylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enamide
CID 73231737
methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate
CID 53363883
N-hydroxy-3-[1-[2-(methylamino)ethyl]-2-non-6-enylbenzimidazol-5-yl]prop-2-enamide
CID 73231899
methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
CID 68616993
(E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide
CID 88934392
methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate
CID 53363516
3-[2-(5-cyanopentyl)-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76610792
N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine
CID 143424522
(E)-N-hydroxy-3-[1-(2-methylpropyl)-2-(4-phenylbutyl)benzimidazol-5-yl]prop-2-enamide
CID 58816194

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate (CID 53363348) is methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate is CCCCCCc1nc2cc(/C=C/C(=O)OC)ccc2n1CCNC(C)C.
What is the InChIKey of methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate?
The InChIKey is OHCOMXGCTBMLDG-ACCUITESSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-5-6-7-8-9-21-24-19-16-18(11-13-22(26)27-4)10-12-20(19)25(21)15-14-23-17(2)3/h10-13,16-17,23H,5-9,14-15H2,1-4H3/b13-11+.
What are the key properties of methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate?
methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate has a molecular weight of 371.53 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate is sourced from PubChem (CID 53363348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).