N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine

C21H20N4O — CID 90671392

IUPACN-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1
InChIInChI=1S/C21H20N4O/c1-15-9-11-17(12-10-15)20-24-25-21(26-20)19(18-8-5-13-22-18)23-14-16-6-3-2-4-7-16/h2-13,19,22-23H,14H2,1H3
InChIKeyQVLTZYFHGROMAX-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.25
Rot. Bonds6

About N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine

N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 90671392) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
PubChem CID90671392
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC NameN-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1
InChIInChI=1S/C21H20N4O/c1-15-9-11-17(12-10-15)20-24-25-21(26-20)19(18-8-5-13-22-18)23-14-16-6-3-2-4-7-16/h2-13,19,22-23H,14H2,1H3
InChIKeyQVLTZYFHGROMAX-UHFFFAOYSA-N
XLogP4.25
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
CID 90671391
N-[(2-methoxyphenyl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(1H-pyrrol-2-yl)methanamine
CID 90671396
N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
CID 90671395
(1R)-1-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
CID 92707818
2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78807783
N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-methylphenyl)ethanamine
CID 92707841
1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-[(4-methylphenyl)methyl]urea
CID 46345827
1-[(R)-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-[(4-methylphenyl)methyl]urea
CID 92750550
1-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 18870633
2-phenyl-5-(1-phenylpropan-2-yl)-1,3,4-oxadiazole
CID 71004200
2-(4-methylphenoxy)-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 46249420
1-benzyl-3-[(R)-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]urea
CID 29011530

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The IUPAC name of N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (CID 90671392) is N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.
What is the SMILES notation for N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The canonical SMILES for N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is Cc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1.
What is the InChIKey of N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The InChIKey is QVLTZYFHGROMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-15-9-11-17(12-10-15)20-24-25-21(26-20)19(18-8-5-13-22-18)23-14-16-6-3-2-4-7-16/h2-13,19,22-23H,14H2,1H3.
What are the key properties of N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine has a molecular weight of 344.42 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 90671392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).