2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C18H19ClN4O3 — CID 121108803

IUPAC2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESO=C(NCC1CCN(c2ccncc2)CC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H19ClN4O3/c19-17-11-15(23(25)26)1-2-16(17)18(24)21-12-13-5-9-22(10-6-13)14-3-7-20-8-4-14/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,21,24)
InChIKeyNTBWQBVOSJZHKV-UHFFFAOYSA-N
MW374.83 g/mol
LogP3.29
Rot. Bonds5

About 2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 121108803) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID121108803
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Name2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESO=C(NCC1CCN(c2ccncc2)CC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H19ClN4O3/c19-17-11-15(23(25)26)1-2-16(17)18(24)21-12-13-5-9-22(10-6-13)14-3-7-20-8-4-14/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,21,24)
InChIKeyNTBWQBVOSJZHKV-UHFFFAOYSA-N
XLogP3.29
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-nitrophenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 121108772
2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide
CID 106122720
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 63737968
4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108816
2-chloro-6-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 86263563
2-chloro-N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-nitrobenzamide
CID 16895615
2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889539
2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide
CID 3946345
N'-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263499
2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide
CID 115625147
2-chloro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzamide
CID 107417795
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 121108803) is 2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is O=C(NCC1CCN(c2ccncc2)CC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is NTBWQBVOSJZHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c19-17-11-15(23(25)26)1-2-16(17)18(24)21-12-13-5-9-22(10-6-13)14-3-7-20-8-4-14/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,21,24).
What are the key properties of 2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 374.83 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 121108803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).