methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate

C22H31N3O2 — CID 53363883

IUPACmethyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate
SMILESCCCCCCc1nc2cc(/C=C/C(=O)OC)ccc2n1C1CCCNC1
InChIInChI=1S/C22H31N3O2/c1-3-4-5-6-9-21-24-19-15-17(11-13-22(26)27-2)10-12-20(19)25(21)18-8-7-14-23-16-18/h10-13,15,18,23H,3-9,14,16H2,1-2H3/b13-11+
InChIKeyNJOVJJOKAOKMEI-ACCUITESSA-N
MW369.51 g/mol
LogP4.27
Rot. Bonds8

About methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate

methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate (PubChem CID 53363883) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate
PubChem CID53363883
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Namemethyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate
SMILESCCCCCCc1nc2cc(/C=C/C(=O)OC)ccc2n1C1CCCNC1
InChIInChI=1S/C22H31N3O2/c1-3-4-5-6-9-21-24-19-15-17(11-13-22(26)27-2)10-12-20(19)25(21)18-8-7-14-23-16-18/h10-13,15,18,23H,3-9,14,16H2,1-2H3/b13-11+
InChIKeyNJOVJJOKAOKMEI-ACCUITESSA-N
XLogP4.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.27
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-hexyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363348
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
methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
CID 68616993
1-cyclopropyl-2-hexylbenzimidazole-5-carbonitrile
CID 114754152
2-butyl-5,6-difluoro-1-piperidin-4-ylbenzimidazole
CID 82146101
methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate
CID 169479108
(E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one
CID 58787355
(1-cyclopropyl-2-pentylbenzimidazol-5-yl)methanamine
CID 65037611
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate
CID 53363516
2,5-dimethyl-1-piperidin-3-ylbenzimidazole
CID 84793055

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate (CID 53363883) is methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate is CCCCCCc1nc2cc(/C=C/C(=O)OC)ccc2n1C1CCCNC1.
What is the InChIKey of methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate?
The InChIKey is NJOVJJOKAOKMEI-ACCUITESSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-3-4-5-6-9-21-24-19-15-17(11-13-22(26)27-2)10-12-20(19)25(21)18-8-7-14-23-16-18/h10-13,15,18,23H,3-9,14,16H2,1-2H3/b13-11+.
What are the key properties of methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate?
methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate has a molecular weight of 369.51 g/mol, XLogP of 4.27, 8 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-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate is sourced from PubChem (CID 53363883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).