1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone

C14H18N4O — CID 110469134

IUPAC1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
SMILESCn1cnc2ccc(C(=O)N3CCCNCC3)cc21
InChIInChI=1S/C14H18N4O/c1-17-10-16-12-4-3-11(9-13(12)17)14(19)18-7-2-5-15-6-8-18/h3-4,9-10,15H,2,5-8H2,1H3
InChIKeyYJKLUHILAVHJTO-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.01
Rot. Bonds1

About 1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone

1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone (PubChem CID 110469134) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
PubChem CID110469134
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
SMILESCn1cnc2ccc(C(=O)N3CCCNCC3)cc21
InChIInChI=1S/C14H18N4O/c1-17-10-16-12-4-3-11(9-13(12)17)14(19)18-7-2-5-15-6-8-18/h3-4,9-10,15H,2,5-8H2,1H3
InChIKeyYJKLUHILAVHJTO-UHFFFAOYSA-N
XLogP1.01
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469131
1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805585
1,4-diazepan-1-yl(isoquinolin-6-yl)methanone
CID 110485142
6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one
CID 82062962
4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile
CID 83894257
1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone
CID 83883938
3-methylbenzimidazole-5-carboxamide
CID 21105052
(2,3-dimethylquinoxalin-6-yl)-piperazin-1-ylmethanone
CID 39283599
1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 119418188
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
1,4-diazepan-1-yl(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 119414334
1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 119415903

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone (CID 110469134) is 1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone is Cn1cnc2ccc(C(=O)N3CCCNCC3)cc21.
What is the InChIKey of 1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone?
The InChIKey is YJKLUHILAVHJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-17-10-16-12-4-3-11(9-13(12)17)14(19)18-7-2-5-15-6-8-18/h3-4,9-10,15H,2,5-8H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone?
1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone has a molecular weight of 258.32 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone is sourced from PubChem (CID 110469134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).