1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine

C32H38N4O2 — CID 164620328

IUPAC1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine
SMILESc1ccc(CN2CCC(Nc3cccc(-c4nc5cc(OCCCN6CCCC6)ccc5o4)c3)CC2)cc1
InChIInChI=1S/C32H38N4O2/c1-2-8-25(9-3-1)24-36-19-14-27(15-20-36)33-28-11-6-10-26(22-28)32-34-30-23-29(12-13-31(30)38-32)37-21-7-18-35-16-4-5-17-35/h1-3,6,8-13,22-23,27,33H,4-5,7,14-21,24H2
InChIKeyVRTXAZNSFQCSIY-UHFFFAOYSA-N
MW510.68 g/mol
LogP6.44
Rot. Bonds10

About 1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine

1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine (PubChem CID 164620328) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine
PubChem CID164620328
Molecular FormulaC32H38N4O2
Molecular Weight510.68 g/mol
Exact Mass510.30
IUPAC Name1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine
SMILESc1ccc(CN2CCC(Nc3cccc(-c4nc5cc(OCCCN6CCCC6)ccc5o4)c3)CC2)cc1
InChIInChI=1S/C32H38N4O2/c1-2-8-25(9-3-1)24-36-19-14-27(15-20-36)33-28-11-6-10-26(22-28)32-34-30-23-29(12-13-31(30)38-32)37-21-7-18-35-16-4-5-17-35/h1-3,6,8-13,22-23,27,33H,4-5,7,14-21,24H2
InChIKeyVRTXAZNSFQCSIY-UHFFFAOYSA-N
XLogP6.44
TPSA53.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine?
The IUPAC name of 1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine (CID 164620328) is 1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine?
The canonical SMILES for 1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine is c1ccc(CN2CCC(Nc3cccc(-c4nc5cc(OCCCN6CCCC6)ccc5o4)c3)CC2)cc1.
What is the InChIKey of 1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine?
The InChIKey is VRTXAZNSFQCSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2/c1-2-8-25(9-3-1)24-36-19-14-27(15-20-36)33-28-11-6-10-26(22-28)32-34-30-23-29(12-13-31(30)38-32)37-21-7-18-35-16-4-5-17-35/h1-3,6,8-13,22-23,27,33H,4-5,7,14-21,24H2.
What are the key properties of 1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine?
1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine has a molecular weight of 510.68 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-[5-(3-pyrrolidin-1-ylpropoxy)-1,3-benzoxazol-2-yl]phenyl]piperidin-4-amine is sourced from PubChem (CID 164620328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).