(E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide

C21H28N4O2 — CID 16980185

IUPAC(E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide
SMILESC/C=C/C(=O)NCCc1nc2ccccc2n1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C21H28N4O2/c1-3-6-20(26)22-12-9-19-23-17-7-4-5-8-18(17)25(19)15-21(27)24-13-10-16(2)11-14-24/h3-8,16H,9-15H2,1-2H3,(H,22,26)/b6-3+
InChIKeyOKYUCHQAVFUSKL-ZZXKWVIFSA-N
MW368.48 g/mol
LogP2.53
Rot. Bonds6

About (E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide

(E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide (PubChem CID 16980185) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide
PubChem CID16980185
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide
SMILESC/C=C/C(=O)NCCc1nc2ccccc2n1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C21H28N4O2/c1-3-6-20(26)22-12-9-19-23-17-7-4-5-8-18(17)25(19)15-21(27)24-13-10-16(2)11-14-24/h3-8,16H,9-15H2,1-2H3,(H,22,26)/b6-3+
InChIKeyOKYUCHQAVFUSKL-ZZXKWVIFSA-N
XLogP2.53
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16979051
4-methoxy-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976813
2-fluoro-N-[3-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983128
N-[3-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide
CID 16966158
(E)-N-[2-[1-[2-(diethylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide
CID 16980168
N-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980343
N-[5-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989415
N-[3-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide
CID 16964538
(E)-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]but-2-enamide
CID 16980063
(Z)-N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]but-2-enamide
CID 16987027
3-methyl-N-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17007392
(E)-N-[5-[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]pentyl]but-2-enamide
CID 16992179

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide?
The IUPAC name of (E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide (CID 16980185) is (E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide?
The canonical SMILES for (E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide is C/C=C/C(=O)NCCc1nc2ccccc2n1CC(=O)N1CCC(C)CC1.
What is the InChIKey of (E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide?
The InChIKey is OKYUCHQAVFUSKL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-6-20(26)22-12-9-19-23-17-7-4-5-8-18(17)25(19)15-21(27)24-13-10-16(2)11-14-24/h3-8,16H,9-15H2,1-2H3,(H,22,26)/b6-3+.
What are the key properties of (E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide?
(E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide has a molecular weight of 368.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]but-2-enamide is sourced from PubChem (CID 16980185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).