2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide

C19H29N3O3 — CID 60616193

IUPAC2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC(C(C)C)N1CCC(C)CC1
InChIInChI=1S/C19H29N3O3/c1-13(2)18(21-9-7-14(3)8-10-21)12-20-19(23)17-6-5-16(22(24)25)11-15(17)4/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H,20,23)
InChIKeyVIWJWUMVEAVAQN-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.39
Rot. Bonds6

About 2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide

2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide (PubChem CID 60616193) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
PubChem CID60616193
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC(C(C)C)N1CCC(C)CC1
InChIInChI=1S/C19H29N3O3/c1-13(2)18(21-9-7-14(3)8-10-21)12-20-19(23)17-6-5-16(22(24)25)11-15(17)4/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H,20,23)
InChIKeyVIWJWUMVEAVAQN-UHFFFAOYSA-N
XLogP3.39
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.39
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

2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
CID 60621704
N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 52502885
N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47045238
N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide
CID 113275982
2-hydroxy-N-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 39111251
N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide
CID 51941754
N-[(2R)-3-methyl-2-morpholin-4-ylbutyl]-4-nitrobenzamide
CID 30379685
N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide
CID 103770276
methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
CID 103492410
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
3-amino-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 119849842
3,5-diacetamido-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 55658240

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide?
The IUPAC name of 2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide (CID 60616193) is 2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)NCC(C(C)C)N1CCC(C)CC1.
What is the InChIKey of 2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide?
The InChIKey is VIWJWUMVEAVAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13(2)18(21-9-7-14(3)8-10-21)12-20-19(23)17-6-5-16(22(24)25)11-15(17)4/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H,20,23).
What are the key properties of 2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide?
2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide has a molecular weight of 347.46 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide is sourced from PubChem (CID 60616193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).