5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one

C14H20N4O — CID 82500606

IUPAC5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCNCC1
InChIInChI=1S/C14H20N4O/c1-10(18-7-2-5-15-6-8-18)11-3-4-12-13(9-11)17-14(19)16-12/h3-4,9-10,15H,2,5-8H2,1H3,(H2,16,17,19)
InChIKeyOEMRYYWPUMPRHP-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.21
Rot. Bonds2

About 5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one

5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 82500606) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID82500606
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCNCC1
InChIInChI=1S/C14H20N4O/c1-10(18-7-2-5-15-6-8-18)11-3-4-12-13(9-11)17-14(19)16-12/h3-4,9-10,15H,2,5-8H2,1H3,(H2,16,17,19)
InChIKeyOEMRYYWPUMPRHP-UHFFFAOYSA-N
XLogP1.21
TPSA63.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-naphthalen-2-ylethyl)-1,4-diazepane
CID 61058086
5-(2-piperazin-1-ylpropyl)-1,3-dihydrobenzimidazol-2-one
CID 82500602
1-[1-(4-bromophenyl)ethyl]-1,4-diazepane
CID 3804536
4-[1-(1,4-diazepan-1-yl)ethyl]phenol
CID 61057495
1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 5105220
6-[(1S)-1-piperazin-1-ylethyl]-1H-indole
CID 171277845
6-[(1S)-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171277846
2-methyl-6-(1-piperazin-1-ylethyl)-1H-benzimidazole
CID 82497698
1-[1-(3,4-diiodophenyl)ethyl]piperazine
CID 118911318
5-[1-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
CID 82500384
1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]piperazine
CID 93464376
1-[(1R)-1-naphthalen-2-ylethyl]piperazine
CID 93464443

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 82500606) is 5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one is CC(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCNCC1.
What is the InChIKey of 5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is OEMRYYWPUMPRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-10(18-7-2-5-15-6-8-18)11-3-4-12-13(9-11)17-14(19)16-12/h3-4,9-10,15H,2,5-8H2,1H3,(H2,16,17,19).
What are the key properties of 5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 260.34 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 82500606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).