4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide

C32H31N3O5 — CID 118063176

IUPAC4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C32H31N3O5/c1-34-18-16-29(17-19-34)40-28-13-8-23(9-14-28)22-6-11-26(12-7-22)33-32(36)25-10-15-31(39-2)30(21-25)24-4-3-5-27(20-24)35(37)38/h3-15,20-21,29H,16-19H2,1-2H3,(H,33,36)
InChIKeyQHMIXJYKBCEGFW-UHFFFAOYSA-N
MW537.62 g/mol
LogP6.66
Rot. Bonds8

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

4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide (PubChem CID 118063176) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide
PubChem CID118063176
Molecular FormulaC32H31N3O5
Molecular Weight537.62 g/mol
Exact Mass537.23
IUPAC Name4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C32H31N3O5/c1-34-18-16-29(17-19-34)40-28-13-8-23(9-14-28)22-6-11-26(12-7-22)33-32(36)25-10-15-31(39-2)30(21-25)24-4-3-5-27(20-24)35(37)38/h3-15,20-21,29H,16-19H2,1-2H3,(H,33,36)
InChIKeyQHMIXJYKBCEGFW-UHFFFAOYSA-N
XLogP6.66
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide?
The IUPAC name of 4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide (CID 118063176) is 4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide is COc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide?
The InChIKey is QHMIXJYKBCEGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5/c1-34-18-16-29(17-19-34)40-28-13-8-23(9-14-28)22-6-11-26(12-7-22)33-32(36)25-10-15-31(39-2)30(21-25)24-4-3-5-27(20-24)35(37)38/h3-15,20-21,29H,16-19H2,1-2H3,(H,33,36).
What are the key properties of 4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide?
4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide has a molecular weight of 537.62 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-nitrophenyl)benzamide is sourced from PubChem (CID 118063176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).