(E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide

C15H17ClN4O2 — CID 122246979

IUPAC(E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/CNC(=O)CCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C15H17ClN4O2/c1-17-14(21)3-2-8-18-15(22)7-6-13-19-11-5-4-10(16)9-12(11)20-13/h2-5,9H,6-8H2,1H3,(H,17,21)(H,18,22)(H,19,20)/b3-2+
InChIKeyXWDVLXXMNFQQKU-NSCUHMNNSA-N
MW320.78 g/mol
LogP1.57
Rot. Bonds6

About (E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide

(E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide (PubChem CID 122246979) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is (E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide
PubChem CID122246979
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name(E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/CNC(=O)CCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C15H17ClN4O2/c1-17-14(21)3-2-8-18-15(22)7-6-13-19-11-5-4-10(16)9-12(11)20-13/h2-5,9H,6-8H2,1H3,(H,17,21)(H,18,22)(H,19,20)/b3-2+
InChIKeyXWDVLXXMNFQQKU-NSCUHMNNSA-N
XLogP1.57
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-chloro-1H-benzimidazol-2-yl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanamide
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2-(carbamoylamino)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]acetamide
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2-(6-chloro-1H-benzimidazol-2-yl)-N-methylethanamine;hydrochloride
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N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
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6-chloro-2-[6-(6-chloro-1H-benzimidazol-2-yl)hexyl]-1H-benzimidazole
CID 23276808
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
CID 72904285
(2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide
CID 125165861
2-(6-chloro-1H-benzimidazol-2-yl)ethanamine;hydrochloride
CID 46736450
2-(6-chloro-1H-benzimidazol-2-yl)-N,N-dimethylethanamine
CID 64725128
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2,6-dimethylpyrimidine-4-carboxamide
CID 77084249
3-(6-chloro-1H-benzimidazol-2-yl)-N-[[1-(5-fluoro-2-pyridinyl)-3-hydroxypiperidin-3-yl]methyl]propanamide
CID 155989841

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide (CID 122246979) is (E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide is CNC(=O)/C=C/CNC(=O)CCc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide?
The InChIKey is XWDVLXXMNFQQKU-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-17-14(21)3-2-8-18-15(22)7-6-13-19-11-5-4-10(16)9-12(11)20-13/h2-5,9H,6-8H2,1H3,(H,17,21)(H,18,22)(H,19,20)/b3-2+.
What are the key properties of (E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide?
(E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide has a molecular weight of 320.78 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(6-chloro-1H-benzimidazol-2-yl)propanoylamino]-N-methylbut-2-enamide is sourced from PubChem (CID 122246979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).