N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide

C36H45N3O2 — CID 10076291

IUPACN-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide
SMILESO=C(CC1CCN(C/C=C/c2ccc(OCCCN3CCCC3)cc2)CC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H45N3O2/c40-35(37-36(32-12-3-1-4-13-32)33-14-5-2-6-15-33)29-31-20-26-39(27-21-31)24-9-11-30-16-18-34(19-17-30)41-28-10-25-38-22-7-8-23-38/h1-6,9,11-19,31,36H,7-8,10,20-29H2,(H,37,40)/b11-9+
InChIKeyUXRBUOFGOTXLTK-PKNBQFBNSA-N
MW551.78 g/mol
LogP6.57
Rot. Bonds13

About N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide

N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide (PubChem CID 10076291) has the molecular formula C36H45N3O2 and a molecular weight of 551.78 g/mol. Its IUPAC name is N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide
PubChem CID10076291
Molecular FormulaC36H45N3O2
Molecular Weight551.78 g/mol
Exact Mass551.35
IUPAC NameN-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide
SMILESO=C(CC1CCN(C/C=C/c2ccc(OCCCN3CCCC3)cc2)CC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H45N3O2/c40-35(37-36(32-12-3-1-4-13-32)33-14-5-2-6-15-33)29-31-20-26-39(27-21-31)24-9-11-30-16-18-34(19-17-30)41-28-10-25-38-22-7-8-23-38/h1-6,9,11-19,31,36H,7-8,10,20-29H2,(H,37,40)/b11-9+
InChIKeyUXRBUOFGOTXLTK-PKNBQFBNSA-N
XLogP6.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide?
The IUPAC name of N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide (CID 10076291) is N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide is O=C(CC1CCN(C/C=C/c2ccc(OCCCN3CCCC3)cc2)CC1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide?
The InChIKey is UXRBUOFGOTXLTK-PKNBQFBNSA-N. The full InChI is InChI=1S/C36H45N3O2/c40-35(37-36(32-12-3-1-4-13-32)33-14-5-2-6-15-33)29-31-20-26-39(27-21-31)24-9-11-30-16-18-34(19-17-30)41-28-10-25-38-22-7-8-23-38/h1-6,9,11-19,31,36H,7-8,10,20-29H2,(H,37,40)/b11-9+.
What are the key properties of N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide?
N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide has a molecular weight of 551.78 g/mol, XLogP of 6.57, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 10076291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).