4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide

C33H35N3O3 — CID 169272121

IUPAC4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
SMILESCCc1cc(-c2cccc(O)c2)ccc1CN1CCN(c2ccc(C(=O)Nc3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C33H35N3O3/c1-3-24-21-27(26-5-4-6-31(37)22-26)7-8-28(24)23-35-17-19-36(20-18-35)30-13-9-25(10-14-30)33(38)34-29-11-15-32(39-2)16-12-29/h4-16,21-22,37H,3,17-20,23H2,1-2H3,(H,34,38)
InChIKeyRQYGTOWDKHZHDA-UHFFFAOYSA-N
MW521.66 g/mol
LogP6.20
Rot. Bonds8

About 4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide

4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide (PubChem CID 169272121) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
PubChem CID169272121
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Name4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
SMILESCCc1cc(-c2cccc(O)c2)ccc1CN1CCN(c2ccc(C(=O)Nc3ccc(OC)cc3)cc2)CC1
InChIInChI=1S/C33H35N3O3/c1-3-24-21-27(26-5-4-6-31(37)22-26)7-8-28(24)23-35-17-19-36(20-18-35)30-13-9-25(10-14-30)33(38)34-29-11-15-32(39-2)16-12-29/h4-16,21-22,37H,3,17-20,23H2,1-2H3,(H,34,38)
InChIKeyRQYGTOWDKHZHDA-UHFFFAOYSA-N
XLogP6.20
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
4-[4-[[4-(5-ethoxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169273397
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271956
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
4-[4-[[4-(3-hydroxyphenyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272324
prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 169272852
4-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 20680478
4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169270978
4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271429
N,N-diethyl-4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272776

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide (CID 169272121) is 4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide is CCc1cc(-c2cccc(O)c2)ccc1CN1CCN(c2ccc(C(=O)Nc3ccc(OC)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is RQYGTOWDKHZHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-3-24-21-27(26-5-4-6-31(37)22-26)7-8-28(24)23-35-17-19-36(20-18-35)30-13-9-25(10-14-30)33(38)34-29-11-15-32(39-2)16-12-29/h4-16,21-22,37H,3,17-20,23H2,1-2H3,(H,34,38).
What are the key properties of 4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?
4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 521.66 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 169272121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).