2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one

C20H28N4O2 — CID 110807659

IUPAC2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)c2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C20H28N4O2/c1-4-15(5-2)19(25)23-9-6-10-24(12-11-23)20(26)16-7-8-18-17(13-16)21-14-22(18)3/h7-8,13-15H,4-6,9-12H2,1-3H3
InChIKeyFKSAONJZYDSIEB-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.68
Rot. Bonds4

About 2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one

2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110807659) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID110807659
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(C(=O)c2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C20H28N4O2/c1-4-15(5-2)19(25)23-9-6-10-24(12-11-23)20(26)16-7-8-18-17(13-16)21-14-22(18)3/h7-8,13-15H,4-6,9-12H2,1-3H3
InChIKeyFKSAONJZYDSIEB-UHFFFAOYSA-N
XLogP2.68
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110801799
1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805585
(4-ethylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 110692570
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one
CID 110801795
cyclopentyl-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110801662
(4-benzylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 95967887
azepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469131
(3-aminopiperidin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 83733082
N,N-dimethyl-4-(1-methylbenzimidazole-5-carbonyl)piperazine-1-sulfonamide
CID 110805086
[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110801207
1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110807635
2-ethyl-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545734

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one (CID 110807659) is 2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one is CCC(CC)C(=O)N1CCCN(C(=O)c2ccc3c(c2)ncn3C)CC1.
What is the InChIKey of 2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is FKSAONJZYDSIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-15(5-2)19(25)23-9-6-10-24(12-11-23)20(26)16-7-8-18-17(13-16)21-14-22(18)3/h7-8,13-15H,4-6,9-12H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one?
2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 356.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110807659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).