N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C33H34N2O5 — CID 134132164

IUPACN-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3O)ccc2OC)c1
InChIInChI=1S/C33H34N2O5/c1-35-17-15-27(16-18-35)40-26-11-7-22(8-12-26)23-9-13-30(31(36)21-23)34-33(37)25-10-14-32(39-3)29(20-25)24-5-4-6-28(19-24)38-2/h4-14,19-21,27,36H,15-18H2,1-3H3,(H,34,37)
InChIKeyYHKCDRCCKPBENT-UHFFFAOYSA-N
MW538.64 g/mol
LogP6.47
Rot. Bonds8

About N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 134132164) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID134132164
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC NameN-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3O)ccc2OC)c1
InChIInChI=1S/C33H34N2O5/c1-35-17-15-27(16-18-35)40-26-11-7-22(8-12-26)23-9-13-30(31(36)21-23)34-33(37)25-10-14-32(39-3)29(20-25)24-5-4-6-28(19-24)38-2/h4-14,19-21,27,36H,15-18H2,1-3H3,(H,34,37)
InChIKeyYHKCDRCCKPBENT-UHFFFAOYSA-N
XLogP6.47
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 134132164) is N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3O)ccc2OC)c1.
What is the InChIKey of N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is YHKCDRCCKPBENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-35-17-15-27(16-18-35)40-26-11-7-22(8-12-26)23-9-13-30(31(36)21-23)34-33(37)25-10-14-32(39-3)29(20-25)24-5-4-6-28(19-24)38-2/h4-14,19-21,27,36H,15-18H2,1-3H3,(H,34,37).
What are the key properties of N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 538.64 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 134132164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).