N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide

C25H33N3O3 — CID 18276209

IUPACN-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCCN(c2ccc(C(=O)Nc3c(C(C)C)cccc3C(C)C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C25H33N3O3/c1-16(2)20-9-6-10-21(17(3)4)24(20)26-25(29)19-11-12-22(23(14-19)28(30)31)27-13-7-8-18(5)15-27/h6,9-12,14,16-18H,7-8,13,15H2,1-5H3,(H,26,29)
InChIKeyJKLJSIUDFJCKMM-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.33
Rot. Bonds6

About N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide

N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 18276209) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID18276209
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCCN(c2ccc(C(=O)Nc3c(C(C)C)cccc3C(C)C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C25H33N3O3/c1-16(2)20-9-6-10-21(17(3)4)24(20)26-25(29)19-11-12-22(23(14-19)28(30)31)27-13-7-8-18(5)15-27/h6,9-12,14,16-18H,7-8,13,15H2,1-5H3,(H,26,29)
InChIKeyJKLJSIUDFJCKMM-UHFFFAOYSA-N
XLogP6.33
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 7900719
N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46652921
N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7922620
N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551685
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
4-(3-methylpiperidin-1-yl)-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18273584
N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide
CID 52535971
N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46677915

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide (CID 18276209) is N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide is CC1CCCN(c2ccc(C(=O)Nc3c(C(C)C)cccc3C(C)C)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is JKLJSIUDFJCKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-16(2)20-9-6-10-21(17(3)4)24(20)26-25(29)19-11-12-22(23(14-19)28(30)31)27-13-7-8-18(5)15-27/h6,9-12,14,16-18H,7-8,13,15H2,1-5H3,(H,26,29).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 423.56 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 18276209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).