N,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine

C28H30N4O2 — CID 11619403

IUPACN,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine
SMILESCN(C)C1CCN(c2ccc(-c3nnc(Cc4ccc(OCc5ccccc5)cc4)o3)cc2)C1
InChIInChI=1S/C28H30N4O2/c1-31(2)25-16-17-32(19-25)24-12-10-23(11-13-24)28-30-29-27(34-28)18-21-8-14-26(15-9-21)33-20-22-6-4-3-5-7-22/h3-15,25H,16-20H2,1-2H3
InChIKeyDRKBULYFROGLCP-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.05
Rot. Bonds8

About N,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine

N,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine (PubChem CID 11619403) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine
PubChem CID11619403
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC NameN,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine
SMILESCN(C)C1CCN(c2ccc(-c3nnc(Cc4ccc(OCc5ccccc5)cc4)o3)cc2)C1
InChIInChI=1S/C28H30N4O2/c1-31(2)25-16-17-32(19-25)24-12-10-23(11-13-24)28-30-29-27(34-28)18-21-8-14-26(15-9-21)33-20-22-6-4-3-5-7-22/h3-15,25H,16-20H2,1-2H3
InChIKeyDRKBULYFROGLCP-UHFFFAOYSA-N
XLogP5.05
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine?
The IUPAC name of N,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine (CID 11619403) is N,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine.
What is the SMILES notation for N,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine?
The canonical SMILES for N,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine is CN(C)C1CCN(c2ccc(-c3nnc(Cc4ccc(OCc5ccccc5)cc4)o3)cc2)C1.
What is the InChIKey of N,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine?
The InChIKey is DRKBULYFROGLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-31(2)25-16-17-32(19-25)24-12-10-23(11-13-24)28-30-29-27(34-28)18-21-8-14-26(15-9-21)33-20-22-6-4-3-5-7-22/h3-15,25H,16-20H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine?
N,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine has a molecular weight of 454.57 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[5-[(4-phenylmethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 11619403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).