2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide

C27H31N3O — CID 4025005

IUPAC2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H31N3O/c1-28(21-23-11-5-2-6-12-23)26(31)22-29-17-19-30(20-18-29)27(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,27H,17-22H2,1H3
InChIKeyRMPUCWLQCSXYGC-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.05
Rot. Bonds7

About 2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide

2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide (PubChem CID 4025005) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide
PubChem CID4025005
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H31N3O/c1-28(21-23-11-5-2-6-12-23)26(31)22-29-17-19-30(20-18-29)27(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,27H,17-22H2,1H3
InChIKeyRMPUCWLQCSXYGC-UHFFFAOYSA-N
XLogP4.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Cyclizine Hydrochloride
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(E)-1-Benzhydryl-4-cinnamylpiperazine
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1-(4-Benzhydrylpiperazin-1-yl)ethanone
CID 885644
MT-45
CID 431865
(4-Benzhydrylpiperazin-1-yl)(cyclohexyl)methanone
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4-benzhydryl-N-cyclohexylpiperazine-1-carboxamide
CID 1358608
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 164851900
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 164851914

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide (CID 4025005) is 2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide is CN(Cc1ccccc1)C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide?
The InChIKey is RMPUCWLQCSXYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-28(21-23-11-5-2-6-12-23)26(31)22-29-17-19-30(20-18-29)27(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,27H,17-22H2,1H3.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide?
2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide has a molecular weight of 413.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-N-benzyl-N-methylacetamide is sourced from PubChem (CID 4025005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).