2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide

C13H18N4O3 — CID 62506641

IUPAC2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide
SMILESNC(=O)CC1CCN(c2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C13H18N4O3/c14-11-8-10(17(19)20)1-2-12(11)16-5-3-9(4-6-16)7-13(15)18/h1-2,8-9H,3-7,14H2,(H2,15,18)
InChIKeyHIQJLAQDOKKDDF-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.27
Rot. Bonds4

About 2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide

2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide (PubChem CID 62506641) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide
PubChem CID62506641
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide
SMILESNC(=O)CC1CCN(c2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C13H18N4O3/c14-11-8-10(17(19)20)1-2-12(11)16-5-3-9(4-6-16)7-13(15)18/h1-2,8-9H,3-7,14H2,(H2,15,18)
InChIKeyHIQJLAQDOKKDDF-UHFFFAOYSA-N
XLogP1.27
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[1-(2-amino-4-chlorophenyl)piperidin-4-yl]acetamide
CID 54989164
2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline
CID 114236661
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 58425640
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364
N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide
CID 76934968
5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393248
5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
CID 55080250
1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679
[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol
CID 170868844
2-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]acetamide
CID 47060708

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide (CID 62506641) is 2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide is NC(=O)CC1CCN(c2ccc([N+](=O)[O-])cc2N)CC1.
What is the InChIKey of 2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide?
The InChIKey is HIQJLAQDOKKDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-11-8-10(17(19)20)1-2-12(11)16-5-3-9(4-6-16)7-13(15)18/h1-2,8-9H,3-7,14H2,(H2,15,18).
What are the key properties of 2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide?
2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide has a molecular weight of 278.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 62506641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).