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

C21H20N4O — CID 90671393

IUPACN-benzyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCc1cccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)c1
InChIInChI=1S/C21H20N4O/c1-15-7-5-10-17(13-15)20-24-25-21(26-20)19(18-11-6-12-22-18)23-14-16-8-3-2-4-9-16/h2-13,19,22-23H,14H2,1H3
InChIKeyIULFDZWGHZUGIS-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.25
Rot. Bonds6

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

N-benzyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 90671393) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is N-benzyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
PubChem CID90671393
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC NameN-benzyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
SMILESCc1cccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)c1
InChIInChI=1S/C21H20N4O/c1-15-7-5-10-17(13-15)20-24-25-21(26-20)19(18-11-6-12-22-18)23-14-16-8-3-2-4-9-16/h2-13,19,22-23H,14H2,1H3
InChIKeyIULFDZWGHZUGIS-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

(S)-2-amino-N-(3-(1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-pyrazol-3-yl)benzyl)propanamide
CID 44574309
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-indole
CID 135876310
(2S)-N-(3-(1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-pyrazol-5-yl)benzyl)-2-aminopropanamide
CID 44574308
US11420958, Ex. No. 266
CID 154640010
1-[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 38031080
1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylphenyl)methyl]-1-(1H-pyrrol-2-yl)methanamine
CID 86287981
2-Phenyl-5-pyridin-2-yl-1,3,4-oxadiazole
CID 4420925
US11420958, Ex. No. 259
CID 154639986
US11420958, Ex. No. 261
CID 154640033
US11420958, Ex. No. 140
CID 154640108
2-(5-(7-Phenylheptyl)-1,3,4-oxadiazol-2-yl)pyridine
CID 44577785
N-Benzyl-2-[2-(5-ethyl-1,3,4-oxadiazol-2-YL)-1H-pyrrol-1-YL]acetamide
CID 53114528

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The IUPAC name of N-benzyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (CID 90671393) is N-benzyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.
What is the SMILES notation for N-benzyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The canonical SMILES for N-benzyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is Cc1cccc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)c1.
What is the InChIKey of N-benzyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
The InChIKey is IULFDZWGHZUGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-15-7-5-10-17(13-15)20-24-25-21(26-20)19(18-11-6-12-22-18)23-14-16-8-3-2-4-9-16/h2-13,19,22-23H,14H2,1H3.
What are the key properties of N-benzyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?
N-benzyl-1-[5-(3-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-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 90671393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).