(2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide

C16H20N6O3 — CID 100858045

IUPAC(2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C16H20N6O3/c1-12(16(23)19-14-6-2-3-7-15(14)22(24)25)20-8-4-5-13(9-20)21-11-17-10-18-21/h2-3,6-7,10-13H,4-5,8-9H2,1H3,(H,19,23)/t12-,13-/m1/s1
InChIKeyWQFXGVRVPTUMDY-CHWSQXEVSA-N
MW344.38 g/mol
LogP1.85
Rot. Bonds5

About (2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide

(2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide (PubChem CID 100858045) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is (2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide
PubChem CID100858045
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name(2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C16H20N6O3/c1-12(16(23)19-14-6-2-3-7-15(14)22(24)25)20-8-4-5-13(9-20)21-11-17-10-18-21/h2-3,6-7,10-13H,4-5,8-9H2,1H3,(H,19,23)/t12-,13-/m1/s1
InChIKeyWQFXGVRVPTUMDY-CHWSQXEVSA-N
XLogP1.85
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(methylamino)piperidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 119919331
N-(2-nitrophenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 46801609
N-(2-nitrophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide
CID 46667378
(2R)-2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896328
N-(2-nitrophenyl)-2-[4-(oxolan-3-yl)piperazin-1-yl]propanamide
CID 71846089
(2R)-N-(2-nitrophenyl)-2-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]propanamide
CID 97067721
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 55410920
1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905069
N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 45351239
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 51167971
(2S)-N-(4-nitrophenyl)-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanamide
CID 100851157
(2R)-N-(4-nitrophenyl)-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanamide
CID 100851158

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide?
The IUPAC name of (2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide (CID 100858045) is (2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide is C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCC[C@@H](n2cncn2)C1.
What is the InChIKey of (2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide?
The InChIKey is WQFXGVRVPTUMDY-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-12(16(23)19-14-6-2-3-7-15(14)22(24)25)20-8-4-5-13(9-20)21-11-17-10-18-21/h2-3,6-7,10-13H,4-5,8-9H2,1H3,(H,19,23)/t12-,13-/m1/s1.
What are the key properties of (2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide?
(2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide has a molecular weight of 344.38 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide is sourced from PubChem (CID 100858045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).