2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide

C28H33N3O3 — CID 55430572

IUPAC2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C28H33N3O3/c1-21(28(32)29-24-14-15-25(33-2)26(20-24)34-3)30-16-18-31(19-17-30)27(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20-21,27H,16-19H2,1-3H3,(H,29,32)
InChIKeyJHEKTQFWUNOCFQ-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.44
Rot. Bonds8

About 2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide

2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide (PubChem CID 55430572) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
PubChem CID55430572
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C28H33N3O3/c1-21(28(32)29-24-14-15-25(33-2)26(20-24)34-3)30-16-18-31(19-17-30)27(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20-21,27H,16-19H2,1-3H3,(H,29,32)
InChIKeyJHEKTQFWUNOCFQ-UHFFFAOYSA-N
XLogP4.44
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzoylpiperidin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 51322952
N-(3,4-dimethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 51281768
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17449931
N-(3,4-dimethoxyphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 46630982
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 30622733
2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 42996416
3-amino-N-(3,4-dimethoxyphenyl)-2-methyl-3-phenylpropanamide
CID 119673644
2-amino-N-(3,4-dimethoxyphenyl)-2-phenylacetamide
CID 24703599
(2S)-2-(azocan-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 9460496
(2S)-N-(3,4-dimethoxyphenyl)-2-[4-(1H-indol-3-yl)piperidin-1-yl]propanamide
CID 41414942
(2S)-2-(benzhydrylamino)-N-(3,4-dimethoxyphenyl)propanamide
CID 9445871
(2S)-N-(3,4-dimethoxyphenyl)-2-[(3R)-3-methylpiperidin-1-yl]propanamide
CID 9275552

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide (CID 55430572) is 2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is JHEKTQFWUNOCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-21(28(32)29-24-14-15-25(33-2)26(20-24)34-3)30-16-18-31(19-17-30)27(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20-21,27H,16-19H2,1-3H3,(H,29,32).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide?
2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 459.59 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-N-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 55430572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).