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

C20H17BrN4O — CID 90671391

IUPACN-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESBrc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1
InChIInChI=1S/C20H17BrN4O/c21-16-10-8-15(9-11-16)19-24-25-20(26-19)18(17-7-4-12-22-17)23-13-14-5-2-1-3-6-14/h1-12,18,22-23H,13H2
InChIKeyOTENTFSNOVQGTF-UHFFFAOYSA-N
MW409.29 g/mol
LogP4.71
Rot. Bonds6

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

N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 90671391) has the molecular formula C20H17BrN4O and a molecular weight of 409.29 g/mol. Its IUPAC name is N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
PubChem CID90671391
Molecular FormulaC20H17BrN4O
Molecular Weight409.29 g/mol
Exact Mass408.06
IUPAC NameN-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESBrc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1
InChIInChI=1S/C20H17BrN4O/c21-16-10-8-15(9-11-16)19-24-25-20(26-19)18(17-7-4-12-22-17)23-13-14-5-2-1-3-6-14/h1-12,18,22-23H,13H2
InChIKeyOTENTFSNOVQGTF-UHFFFAOYSA-N
XLogP4.71
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
CID 90671392
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
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine
CID 46249432
(1R)-1-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
CID 92707818
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
CID 22434180
2-(4-bromophenyl)-5-pentan-3-yl-1,3,4-oxadiazole
CID 71062822
1-benzyl-3-[(R)-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]urea
CID 29011530
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 166175665
1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 20944414
N-[(2-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine
CID 22432877
2-amino-2-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82363345

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The IUPAC name of N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (CID 90671391) is N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.
What is the SMILES notation for N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The canonical SMILES for N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is Brc1ccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)cc1.
What is the InChIKey of N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The InChIKey is OTENTFSNOVQGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O/c21-16-10-8-15(9-11-16)19-24-25-20(26-19)18(17-7-4-12-22-17)23-13-14-5-2-1-3-6-14/h1-12,18,22-23H,13H2.
What are the key properties of N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine has a molecular weight of 409.29 g/mol, XLogP of 4.71, 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-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 90671391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).