(1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine

C18H24N4O2 — CID 118864454

IUPAC(1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine
SMILESCOCCN[C@H](CC(C)C)c1nc2ccc(-c3cnco3)cc2[nH]1
InChIInChI=1S/C18H24N4O2/c1-12(2)8-16(20-6-7-23-3)18-21-14-5-4-13(9-15(14)22-18)17-10-19-11-24-17/h4-5,9-12,16,20H,6-8H2,1-3H3,(H,21,22)/t16-/m1/s1
InChIKeyNCFLTAVHNLPUGX-MRXNPFEDSA-N
MW328.42 g/mol
LogP3.54
Rot. Bonds8

About (1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine

(1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine (PubChem CID 118864454) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name(1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine
PubChem CID118864454
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine
SMILESCOCCN[C@H](CC(C)C)c1nc2ccc(-c3cnco3)cc2[nH]1
InChIInChI=1S/C18H24N4O2/c1-12(2)8-16(20-6-7-23-3)18-21-14-5-4-13(9-15(14)22-18)17-10-19-11-24-17/h4-5,9-12,16,20H,6-8H2,1-3H3,(H,21,22)/t16-/m1/s1
InChIKeyNCFLTAVHNLPUGX-MRXNPFEDSA-N
XLogP3.54
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
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 (1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine?
The IUPAC name of (1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine (CID 118864454) is (1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine.
What is the SMILES notation for (1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine?
The canonical SMILES for (1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine is COCCN[C@H](CC(C)C)c1nc2ccc(-c3cnco3)cc2[nH]1.
What is the InChIKey of (1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine?
The InChIKey is NCFLTAVHNLPUGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12(2)8-16(20-6-7-23-3)18-21-14-5-4-13(9-15(14)22-18)17-10-19-11-24-17/h4-5,9-12,16,20H,6-8H2,1-3H3,(H,21,22)/t16-/m1/s1.
What are the key properties of (1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine?
(1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine has a molecular weight of 328.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2-methoxyethyl)-3-methyl-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine is sourced from PubChem (CID 118864454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).