(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone

C15H17N5O3 — CID 119381080

IUPAC(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
SMILESNC1CCCN(C(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H17N5O3/c16-12-2-1-6-18(9-12)15(21)11-3-4-13(14(8-11)20(22)23)19-7-5-17-10-19/h3-5,7-8,10,12H,1-2,6,9,16H2
InChIKeyKLTMOJHKDSIWIW-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.34
Rot. Bonds3

About (3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone

(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone (PubChem CID 119381080) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
PubChem CID119381080
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
SMILESNC1CCCN(C(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H17N5O3/c16-12-2-1-6-18(9-12)15(21)11-3-4-13(14(8-11)20(22)23)19-7-5-17-10-19/h3-5,7-8,10,12H,1-2,6,9,16H2
InChIKeyKLTMOJHKDSIWIW-UHFFFAOYSA-N
XLogP1.34
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 110878686
(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119377221
[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119520295
(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119381387
(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55877791
[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754
(3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950683
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918386
[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 39717748
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The IUPAC name of (3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone (CID 119381080) is (3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone.
What is the SMILES notation for (3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The canonical SMILES for (3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone is NC1CCCN(C(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The InChIKey is KLTMOJHKDSIWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c16-12-2-1-6-18(9-12)15(21)11-3-4-13(14(8-11)20(22)23)19-7-5-17-10-19/h3-5,7-8,10,12H,1-2,6,9,16H2.
What are the key properties of (3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone?
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone has a molecular weight of 315.33 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 119381080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).