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

C18H26IN3O3 — CID 60621704

IUPAC2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
SMILESCC1CCN(C(CNC(=O)c2ccc([N+](=O)[O-])cc2I)C(C)C)CC1
InChIInChI=1S/C18H26IN3O3/c1-12(2)17(21-8-6-13(3)7-9-21)11-20-18(23)15-5-4-14(22(24)25)10-16(15)19/h4-5,10,12-13,17H,6-9,11H2,1-3H3,(H,20,23)
InChIKeyKYFIOSQTQPRRMF-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.69
Rot. Bonds6

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

2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide (PubChem CID 60621704) has the molecular formula C18H26IN3O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is 2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
PubChem CID60621704
Molecular FormulaC18H26IN3O3
Molecular Weight459.33 g/mol
Exact Mass459.10
IUPAC Name2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
SMILESCC1CCN(C(CNC(=O)c2ccc([N+](=O)[O-])cc2I)C(C)C)CC1
InChIInChI=1S/C18H26IN3O3/c1-12(2)17(21-8-6-13(3)7-9-21)11-20-18(23)15-5-4-14(22(24)25)10-16(15)19/h4-5,10,12-13,17H,6-9,11H2,1-3H3,(H,20,23)
InChIKeyKYFIOSQTQPRRMF-UHFFFAOYSA-N
XLogP3.69
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.69
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

2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
CID 60616193
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
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
2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 60622919
N-[(2R)-3-methyl-2-morpholin-4-ylbutyl]-4-nitrobenzamide
CID 30379685
2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119504337
3-amino-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 119849842
N-[5-fluoro-2-[[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]carbamoyl]phenyl]furan-3-carboxamide
CID 51964743
3,5-diacetamido-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 55658240
2-chloro-N-[2-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-2-oxoethyl]benzamide
CID 55658916

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide?
The IUPAC name of 2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide (CID 60621704) is 2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide.
What is the SMILES notation for 2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide?
The canonical SMILES for 2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide is CC1CCN(C(CNC(=O)c2ccc([N+](=O)[O-])cc2I)C(C)C)CC1.
What is the InChIKey of 2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide?
The InChIKey is KYFIOSQTQPRRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26IN3O3/c1-12(2)17(21-8-6-13(3)7-9-21)11-20-18(23)15-5-4-14(22(24)25)10-16(15)19/h4-5,10,12-13,17H,6-9,11H2,1-3H3,(H,20,23).
What are the key properties of 2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide?
2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide has a molecular weight of 459.33 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide is sourced from PubChem (CID 60621704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).