4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide

C31H39N3O3 — CID 169271825

IUPAC4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide
SMILESCCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)N(CC)CC)cc4)CC3)c(OC)c2)c1
InChIInChI=1S/C31H39N3O3/c1-5-33(6-2)31(35)24-13-15-28(16-14-24)34-19-17-32(18-20-34)23-27-12-11-26(22-30(27)36-4)25-9-8-10-29(21-25)37-7-3/h8-16,21-22H,5-7,17-20,23H2,1-4H3
InChIKeyMJKUHVNNQPPXRJ-UHFFFAOYSA-N
MW501.67 g/mol
LogP5.57
Rot. Bonds10

About 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide

4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide (PubChem CID 169271825) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide
PubChem CID169271825
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide
SMILESCCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)N(CC)CC)cc4)CC3)c(OC)c2)c1
InChIInChI=1S/C31H39N3O3/c1-5-33(6-2)31(35)24-13-15-28(16-14-24)34-19-17-32(18-20-34)23-27-12-11-26(22-30(27)36-4)25-9-8-10-29(21-25)37-7-3/h8-16,21-22H,5-7,17-20,23H2,1-4H3
InChIKeyMJKUHVNNQPPXRJ-UHFFFAOYSA-N
XLogP5.57
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272565
1-[4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethanone
CID 171442940
N,N-diethyl-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272776
4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 164571084
N,N-diethyl-4-[4-[[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 169271267
4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271956
4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271924
4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169270928
4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
CID 167167795
4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169272121
4-[4-[[4-(3-hydroxyphenyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272324
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide?
The IUPAC name of 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide (CID 169271825) is 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide is CCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)N(CC)CC)cc4)CC3)c(OC)c2)c1.
What is the InChIKey of 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide?
The InChIKey is MJKUHVNNQPPXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-5-33(6-2)31(35)24-13-15-28(16-14-24)34-19-17-32(18-20-34)23-27-12-11-26(22-30(27)36-4)25-9-8-10-29(21-25)37-7-3/h8-16,21-22H,5-7,17-20,23H2,1-4H3.
What are the key properties of 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide?
4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide has a molecular weight of 501.67 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 169271825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).