N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide

C19H29N3O3 — CID 51941754

IUPACN-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide
SMILESCC1CCN([C@H](CNC(=O)Cc2ccccc2[N+](=O)[O-])C(C)C)CC1
InChIInChI=1S/C19H29N3O3/c1-14(2)18(21-10-8-15(3)9-11-21)13-20-19(23)12-16-6-4-5-7-17(16)22(24)25/h4-7,14-15,18H,8-13H2,1-3H3,(H,20,23)/t18-/m1/s1
InChIKeyIGGHNTIUDNJSIY-GOSISDBHSA-N
MW347.46 g/mol
LogP3.01
Rot. Bonds7

About N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide

N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide (PubChem CID 51941754) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide
PubChem CID51941754
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC NameN-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide
SMILESCC1CCN([C@H](CNC(=O)Cc2ccccc2[N+](=O)[O-])C(C)C)CC1
InChIInChI=1S/C19H29N3O3/c1-14(2)18(21-10-8-15(3)9-11-21)13-20-19(23)12-16-6-4-5-7-17(16)22(24)25/h4-7,14-15,18H,8-13H2,1-3H3,(H,20,23)/t18-/m1/s1
InChIKeyIGGHNTIUDNJSIY-GOSISDBHSA-N
XLogP3.01
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.01
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-(4-aminophenyl)-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide;dihydrochloride
CID 119849811
N-[(2S)-2-hydroxypropyl]-2-(2-nitrophenyl)acetamide
CID 83030865
2-hydroxy-N-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 39111251
2-chloro-N-[2-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-2-oxoethyl]benzamide
CID 55658916
2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
CID 60616193
2-iodo-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
CID 60621704
2-amino-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 119946551
2-amino-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide
CID 119849844
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-(2-nitrophenyl)acetamide
CID 47038041
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-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide
CID 42957082

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide (CID 51941754) is N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide is CC1CCN([C@H](CNC(=O)Cc2ccccc2[N+](=O)[O-])C(C)C)CC1.
What is the InChIKey of N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide?
The InChIKey is IGGHNTIUDNJSIY-GOSISDBHSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-14(2)18(21-10-8-15(3)9-11-21)13-20-19(23)12-16-6-4-5-7-17(16)22(24)25/h4-7,14-15,18H,8-13H2,1-3H3,(H,20,23)/t18-/m1/s1.
What are the key properties of N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide?
N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide has a molecular weight of 347.46 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 51941754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).