N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine

C29H27N3O2 — CID 139241762

IUPACN,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESCOc1ccc(-c2nnc(C(C3=CC=CC3)N(Cc3ccccc3)Cc3ccccc3)o2)cc1
InChIInChI=1S/C29H27N3O2/c1-33-26-18-16-25(17-19-26)28-30-31-29(34-28)27(24-14-8-9-15-24)32(20-22-10-4-2-5-11-22)21-23-12-6-3-7-13-23/h2-14,16-19,27H,15,20-21H2,1H3
InChIKeyVLJDUTDIBPJQSY-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.38
Rot. Bonds9

About N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine

N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 139241762) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound NameN,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID139241762
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC NameN,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESCOc1ccc(-c2nnc(C(C3=CC=CC3)N(Cc3ccccc3)Cc3ccccc3)o2)cc1
InChIInChI=1S/C29H27N3O2/c1-33-26-18-16-25(17-19-26)28-30-31-29(34-28)27(24-14-8-9-15-24)32(20-22-10-4-2-5-11-22)21-23-12-6-3-7-13-23/h2-14,16-19,27H,15,20-21H2,1H3
InChIKeyVLJDUTDIBPJQSY-UHFFFAOYSA-N
XLogP6.38
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine (CID 139241762) is N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine is COc1ccc(-c2nnc(C(C3=CC=CC3)N(Cc3ccccc3)Cc3ccccc3)o2)cc1.
What is the InChIKey of N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is VLJDUTDIBPJQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-33-26-18-16-25(17-19-26)28-30-31-29(34-28)27(24-14-8-9-15-24)32(20-22-10-4-2-5-11-22)21-23-12-6-3-7-13-23/h2-14,16-19,27H,15,20-21H2,1H3.
What are the key properties of N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine?
N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 449.55 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1-cyclopenta-1,3-dien-1-yl-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 139241762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).