N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide

C37H42N4O — CID 11692549

IUPACN-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C37H42N4O/c42-37(38-35(31-15-7-2-8-16-31)32-17-9-3-10-18-32)41-27-25-40(26-28-41)36(33-19-11-4-12-20-33)34-21-23-39(24-22-34)29-30-13-5-1-6-14-30/h1-20,34-36H,21-29H2,(H,38,42)
InChIKeyFUOXJBRCUNJHRL-UHFFFAOYSA-N
MW558.77 g/mol
LogP6.76
Rot. Bonds8

About N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide

N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide (PubChem CID 11692549) has the molecular formula C37H42N4O and a molecular weight of 558.77 g/mol. Its IUPAC name is N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide
PubChem CID11692549
Molecular FormulaC37H42N4O
Molecular Weight558.77 g/mol
Exact Mass558.34
IUPAC NameN-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C37H42N4O/c42-37(38-35(31-15-7-2-8-16-31)32-17-9-3-10-18-32)41-27-25-40(26-28-41)36(33-19-11-4-12-20-33)34-21-23-39(24-22-34)29-30-13-5-1-6-14-30/h1-20,34-36H,21-29H2,(H,38,42)
InChIKeyFUOXJBRCUNJHRL-UHFFFAOYSA-N
XLogP6.76
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide?
The IUPAC name of N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide (CID 11692549) is N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)C2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide?
The InChIKey is FUOXJBRCUNJHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O/c42-37(38-35(31-15-7-2-8-16-31)32-17-9-3-10-18-32)41-27-25-40(26-28-41)36(33-19-11-4-12-20-33)34-21-23-39(24-22-34)29-30-13-5-1-6-14-30/h1-20,34-36H,21-29H2,(H,38,42).
What are the key properties of N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide?
N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide has a molecular weight of 558.77 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide is sourced from PubChem (CID 11692549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).