1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine

C21H19ClN4O2 — CID 90671398

IUPAC1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCOc1ccc(CNC(c2ccc[nH]2)c2nnc(-c3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C21H19ClN4O2/c1-27-17-9-7-14(8-10-17)13-24-19(18-6-3-11-23-18)21-26-25-20(28-21)15-4-2-5-16(22)12-15/h2-12,19,23-24H,13H2,1H3
InChIKeyIMNYSQPYDDMLOT-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.61
Rot. Bonds7

About 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine

1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 90671398) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine
PubChem CID90671398
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCOc1ccc(CNC(c2ccc[nH]2)c2nnc(-c3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C21H19ClN4O2/c1-27-17-9-7-14(8-10-17)13-24-19(18-6-3-11-23-18)21-26-25-20(28-21)15-4-2-5-16(22)12-15/h2-12,19,23-24H,13H2,1H3
InChIKeyIMNYSQPYDDMLOT-UHFFFAOYSA-N
XLogP4.61
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
The IUPAC name of 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine (CID 90671398) is 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine.
What is the SMILES notation for 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
The canonical SMILES for 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine is COc1ccc(CNC(c2ccc[nH]2)c2nnc(-c3cccc(Cl)c3)o2)cc1.
What is the InChIKey of 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
The InChIKey is IMNYSQPYDDMLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-27-17-9-7-14(8-10-17)13-24-19(18-6-3-11-23-18)21-26-25-20(28-21)15-4-2-5-16(22)12-15/h2-12,19,23-24H,13H2,1H3.
What are the key properties of 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine?
1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine has a molecular weight of 394.86 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 90671398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).