N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C26H27N3O4 — CID 4844561

IUPACN-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCc1cccc(Oc2ccc(NC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C26H27N3O4/c1-18-12-14-28(15-13-18)24-11-6-20(17-25(24)29(31)32)26(30)27-21-7-9-22(10-8-21)33-23-5-3-4-19(2)16-23/h3-11,16-18H,12-15H2,1-2H3,(H,27,30)
InChIKeyFNPHFCPFDNUDRI-UHFFFAOYSA-N
MW445.52 g/mol
LogP6.18
Rot. Bonds6

About N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 4844561) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID4844561
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC NameN-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCc1cccc(Oc2ccc(NC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C26H27N3O4/c1-18-12-14-28(15-13-18)24-11-6-20(17-25(24)29(31)32)26(30)27-21-7-9-22(10-8-21)33-23-5-3-4-19(2)16-23/h3-11,16-18H,12-15H2,1-2H3,(H,27,30)
InChIKeyFNPHFCPFDNUDRI-UHFFFAOYSA-N
XLogP6.18
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylpiperidin-1-yl)-3-nitro-N-(4-pyrazin-2-yloxyphenyl)benzamide
CID 46469000
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17098689
N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 5023929
4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide
CID 17314099
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 21229734
4-(4-methylpiperidin-1-yl)-3-nitro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide
CID 54858336
N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18283868

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 4844561) is N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is Cc1cccc(Oc2ccc(NC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)cc2)c1.
What is the InChIKey of N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is FNPHFCPFDNUDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18-12-14-28(15-13-18)24-11-6-20(17-25(24)29(31)32)26(30)27-21-7-9-22(10-8-21)33-23-5-3-4-19(2)16-23/h3-11,16-18H,12-15H2,1-2H3,(H,27,30).
What are the key properties of N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 445.52 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 4844561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).