1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole

C18H26N4O — CID 18464495

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole
SMILESc1ccc2c(c1)nc(N1CCCNCC1)n2CCOCC1CC1
InChIInChI=1S/C18H26N4O/c1-2-5-17-16(4-1)20-18(21-10-3-8-19-9-11-21)22(17)12-13-23-14-15-6-7-15/h1-2,4-5,15,19H,3,6-14H2
InChIKeyKFXTYJQTGNJFHQ-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.26
Rot. Bonds6

About 1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole

1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole (PubChem CID 18464495) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole
PubChem CID18464495
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole
SMILESc1ccc2c(c1)nc(N1CCCNCC1)n2CCOCC1CC1
InChIInChI=1S/C18H26N4O/c1-2-5-17-16(4-1)20-18(21-10-3-8-19-9-11-21)22(17)12-13-23-14-15-6-7-15/h1-2,4-5,15,19H,3,6-14H2
InChIKeyKFXTYJQTGNJFHQ-UHFFFAOYSA-N
XLogP2.26
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole (CID 18464495) is 1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole is c1ccc2c(c1)nc(N1CCCNCC1)n2CCOCC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole?
The InChIKey is KFXTYJQTGNJFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-2-5-17-16(4-1)20-18(21-10-3-8-19-9-11-21)22(17)12-13-23-14-15-6-7-15/h1-2,4-5,15,19H,3,6-14H2.
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole?
1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole has a molecular weight of 314.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole is sourced from PubChem (CID 18464495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).