[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone

C17H21N5O3 — CID 119520295

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
SMILESCC(N)C1CCN(C(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H21N5O3/c1-12(18)13-4-7-20(8-5-13)17(23)14-2-3-15(16(10-14)22(24)25)21-9-6-19-11-21/h2-3,6,9-13H,4-5,7-8,18H2,1H3
InChIKeyPQLFULNKLDSFQP-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.98
Rot. Bonds4

About [4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone

[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone (PubChem CID 119520295) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
PubChem CID119520295
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
SMILESCC(N)C1CCN(C(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H21N5O3/c1-12(18)13-4-7-20(8-5-13)17(23)14-2-3-15(16(10-14)22(24)25)21-9-6-19-11-21/h2-3,6,9-13H,4-5,7-8,18H2,1H3
InChIKeyPQLFULNKLDSFQP-UHFFFAOYSA-N
XLogP1.98
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.98
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

[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46451835
[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 110878686
(4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 39290287
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681
N-[1-(furan-3-carbonyl)piperidin-4-yl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39389955
(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
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 119584610

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone (CID 119520295) is [4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone is CC(N)C1CCN(C(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The InChIKey is PQLFULNKLDSFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12(18)13-4-7-20(8-5-13)17(23)14-2-3-15(16(10-14)22(24)25)21-9-6-19-11-21/h2-3,6,9-13H,4-5,7-8,18H2,1H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone?
[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone has a molecular weight of 343.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 119520295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).