4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide

C21H21ClN4O2 — CID 17029626

IUPAC4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide
SMILESC=CCNC(=O)Cn1c(C(C)NC(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C21H21ClN4O2/c1-3-12-23-19(27)13-26-18-7-5-4-6-17(18)25-20(26)14(2)24-21(28)15-8-10-16(22)11-9-15/h3-11,14H,1,12-13H2,2H3,(H,23,27)(H,24,28)
InChIKeyMUUGLEPHQAKGRI-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.48
Rot. Bonds7

About 4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide

4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 17029626) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide
PubChem CID17029626
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide
SMILESC=CCNC(=O)Cn1c(C(C)NC(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C21H21ClN4O2/c1-3-12-23-19(27)13-26-18-7-5-4-6-17(18)25-20(26)14(2)24-21(28)15-8-10-16(22)11-9-15/h3-11,14H,1,12-13H2,2H3,(H,23,27)(H,24,28)
InChIKeyMUUGLEPHQAKGRI-UHFFFAOYSA-N
XLogP3.48
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17029762
4-chloro-N-[1-[1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17029611
4-chloro-N-[(1S)-1-(1-ethylbenzimidazol-2-yl)ethyl]benzamide
CID 751147
N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721
4-chloro-N-[1-(1-propylbenzimidazol-2-yl)ethyl]benzamide
CID 17009463
N-[1-[1-(2-anilino-2-oxoethyl)benzimidazol-2-yl]ethyl]benzamide
CID 3949916
N-[1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17029637
4-chloro-N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009483
4-chloro-N-[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009491
N-[1-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 5109311
N-[1-[1-[2-oxo-2-(2-phenylethylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 4001792
4-fluoro-N-[(1S)-1-(1-prop-2-enylbenzimidazol-2-yl)ethyl]benzamide
CID 751224

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide (CID 17029626) is 4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide is C=CCNC(=O)Cn1c(C(C)NC(=O)c2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide?
The InChIKey is MUUGLEPHQAKGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-3-12-23-19(27)13-26-18-7-5-4-6-17(18)25-20(26)14(2)24-21(28)15-8-10-16(22)11-9-15/h3-11,14H,1,12-13H2,2H3,(H,23,27)(H,24,28).
What are the key properties of 4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide?
4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 396.88 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[1-[2-oxo-2-(prop-2-enylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17029626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).