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

C20H29N3O2 — CID 53363247

IUPACmethyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
SMILESCCCCc1nc2cc(/C=C/C(=O)OC)ccc2n1CCNC(C)C
InChIInChI=1S/C20H29N3O2/c1-5-6-7-19-22-17-14-16(9-11-20(24)25-4)8-10-18(17)23(19)13-12-21-15(2)3/h8-11,14-15,21H,5-7,12-13H2,1-4H3/b11-9+
InChIKeyCCLKPFIXRVYRAI-PKNBQFBNSA-N
MW343.47 g/mol
LogP3.56
Rot. Bonds9

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

methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate (PubChem CID 53363247) 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-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
PubChem CID53363247
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Namemethyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
SMILESCCCCc1nc2cc(/C=C/C(=O)OC)ccc2n1CCNC(C)C
InChIInChI=1S/C20H29N3O2/c1-5-6-7-19-22-17-14-16(9-11-20(24)25-4)8-10-18(17)23(19)13-12-21-15(2)3/h8-11,14-15,21H,5-7,12-13H2,1-4H3/b11-9+
InChIKeyCCLKPFIXRVYRAI-PKNBQFBNSA-N
XLogP3.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[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 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
CID 68616993
methyl (E)-3-(2-hexyl-1-piperidin-3-ylbenzimidazol-5-yl)prop-2-enoate
CID 53363883
N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine
CID 143424522
methyl (E)-3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(Z)-hex-3-enyl]benzimidazol-5-yl]prop-2-enoate
CID 53363516
N-hydroxy-3-[1-[2-(methylamino)ethyl]-2-non-6-enylbenzimidazol-5-yl]prop-2-enamide
CID 73231899
(E)-3-[1-[2-(methylamino)ethyl]-2-[(Z)-non-6-enyl]benzimidazol-5-yl]-N-nitrosoprop-2-enamide
CID 88934392
(E)-N-hydroxy-3-[1-(2-methylpropyl)-2-(4-phenylbutyl)benzimidazol-5-yl]prop-2-enamide
CID 58816194
3-(1-pentyl-5-propan-2-ylbenzimidazol-2-yl)propan-1-ol
CID 82334105

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate (CID 53363247) is methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate is CCCCc1nc2cc(/C=C/C(=O)OC)ccc2n1CCNC(C)C.
What is the InChIKey of methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate?
The InChIKey is CCLKPFIXRVYRAI-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-5-6-7-19-22-17-14-16(9-11-20(24)25-4)8-10-18(17)23(19)13-12-21-15(2)3/h8-11,14-15,21H,5-7,12-13H2,1-4H3/b11-9+.
What are the key properties of methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate?
methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate has a molecular weight of 343.47 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate is sourced from PubChem (CID 53363247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).