1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone

C21H24ClN5O — CID 46887748

IUPAC1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone
SMILESO=C(CNc1cccc(Cl)c1)N1CCCN(Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H24ClN5O/c22-16-5-3-6-17(13-16)23-14-21(28)27-10-4-9-26(11-12-27)15-20-24-18-7-1-2-8-19(18)25-20/h1-3,5-8,13,23H,4,9-12,14-15H2,(H,24,25)
InChIKeyKMLUCIXIHJIYKD-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.36
Rot. Bonds5

About 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone

1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone (PubChem CID 46887748) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone
PubChem CID46887748
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone
SMILESO=C(CNc1cccc(Cl)c1)N1CCCN(Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H24ClN5O/c22-16-5-3-6-17(13-16)23-14-21(28)27-10-4-9-26(11-12-27)15-20-24-18-7-1-2-8-19(18)25-20/h1-3,5-8,13,23H,4,9-12,14-15H2,(H,24,25)
InChIKeyKMLUCIXIHJIYKD-UHFFFAOYSA-N
XLogP3.36
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone with MolForge

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Related Compounds

1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-fluoroanilino)ethanone
CID 46887707
1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(2-chloroanilino)ethanone
CID 46887747
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032
1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
CID 131042783
2-(3-chloroanilino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 47145291
1-(4-acetylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 108996168
2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone
CID 142710170
2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28580633
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone?
The IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone (CID 46887748) is 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone is O=C(CNc1cccc(Cl)c1)N1CCCN(Cc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone?
The InChIKey is KMLUCIXIHJIYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c22-16-5-3-6-17(13-16)23-14-21(28)27-10-4-9-26(11-12-27)15-20-24-18-7-1-2-8-19(18)25-20/h1-3,5-8,13,23H,4,9-12,14-15H2,(H,24,25).
What are the key properties of 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone?
1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone has a molecular weight of 397.91 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-chloroanilino)ethanone is sourced from PubChem (CID 46887748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).