N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C20H22IN3O3 — CID 4568202

IUPACN-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc1I
InChIInChI=1S/C20H22IN3O3/c1-13-7-9-23(10-8-13)18-6-4-15(11-19(18)24(26)27)20(25)22-16-5-3-14(2)17(21)12-16/h3-6,11-13H,7-10H2,1-2H3,(H,22,25)
InChIKeyGBOUNJAJGYWROR-UHFFFAOYSA-N
MW479.32 g/mol
LogP5.00
Rot. Bonds4

About N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 4568202) has the molecular formula C20H22IN3O3 and a molecular weight of 479.32 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID4568202
Molecular FormulaC20H22IN3O3
Molecular Weight479.32 g/mol
Exact Mass479.07
IUPAC NameN-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc1I
InChIInChI=1S/C20H22IN3O3/c1-13-7-9-23(10-8-13)18-6-4-15(11-19(18)24(26)27)20(25)22-16-5-3-14(2)17(21)12-16/h3-6,11-13H,7-10H2,1-2H3,(H,22,25)
InChIKeyGBOUNJAJGYWROR-UHFFFAOYSA-N
XLogP5.00
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3299574
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-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 21229734
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4844561
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
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
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 4568202) is N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc1I.
What is the InChIKey of N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is GBOUNJAJGYWROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O3/c1-13-7-9-23(10-8-13)18-6-4-15(11-19(18)24(26)27)20(25)22-16-5-3-14(2)17(21)12-16/h3-6,11-13H,7-10H2,1-2H3,(H,22,25).
What are the key properties of N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 479.32 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 4568202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).