(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone

C18H25N3O3 — CID 51143218

IUPAC(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1
InChIInChI=1S/C18H25N3O3/c1-14-7-11-20(12-8-14)18(22)16-13-15(21(23)24)5-6-17(16)19-9-3-2-4-10-19/h5-6,13-14H,2-4,7-12H2,1H3
InChIKeyBCJWBKARAJFDPF-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.46
Rot. Bonds3

About (4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone

(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone (PubChem CID 51143218) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
PubChem CID51143218
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1
InChIInChI=1S/C18H25N3O3/c1-14-7-11-20(12-8-14)18(22)16-13-15(21(23)24)5-6-17(16)19-9-3-2-4-10-19/h5-6,13-14H,2-4,7-12H2,1H3
InChIKeyBCJWBKARAJFDPF-UHFFFAOYSA-N
XLogP3.46
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428060
(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 110878627
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 9225484
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 38376096
[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574519
1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
CID 42924924
[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 78778072
(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone
CID 55574383
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 78800198
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 33115586
1-[2-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950338

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone (CID 51143218) is (4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone is CC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The InChIKey is BCJWBKARAJFDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-14-7-11-20(12-8-14)18(22)16-13-15(21(23)24)5-6-17(16)19-9-3-2-4-10-19/h5-6,13-14H,2-4,7-12H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone has a molecular weight of 331.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 51143218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).