N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C20H20N4O3 — CID 17274637

IUPACN-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3ccccc3C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20N4O3/c1-14-8-10-23(11-9-14)18-7-6-15(12-19(18)24(26)27)20(25)22-17-5-3-2-4-16(17)13-21/h2-7,12,14H,8-11H2,1H3,(H,22,25)
InChIKeyXIAIWHCPLLNICH-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.96
Rot. Bonds4

About N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 17274637) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID17274637
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3ccccc3C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20N4O3/c1-14-8-10-23(11-9-14)18-7-6-15(12-19(18)24(26)27)20(25)22-17-5-3-2-4-16(17)13-21/h2-7,12,14H,8-11H2,1H3,(H,22,25)
InChIKeyXIAIWHCPLLNICH-UHFFFAOYSA-N
XLogP3.96
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.96
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'}

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Related Compounds

2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
4-(4-methylpiperidin-1-yl)-3-nitro-N-[2-(triazol-1-yl)phenyl]benzamide
CID 112827621
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 55388997
N-[2-(difluoromethylsulfonyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 52896657
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274357
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202
N-(2-cyanophenyl)-4-methyl-3-nitrobenzamide
CID 24710737
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 17274637) is N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CC1CCN(c2ccc(C(=O)Nc3ccccc3C#N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is XIAIWHCPLLNICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-8-10-23(11-9-14)18-7-6-15(12-19(18)24(26)27)20(25)22-17-5-3-2-4-16(17)13-21/h2-7,12,14H,8-11H2,1H3,(H,22,25).
What are the key properties of N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 364.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 17274637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).