3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide

C21H19N3O5 — CID 2963844

IUPAC3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O5/c25-20-9-5-14-12-16(6-8-19(14)29-20)22-21(26)15-4-7-17(18(13-15)24(27)28)23-10-2-1-3-11-23/h4-9,12-13H,1-3,10-11H2,(H,22,26)
InChIKeyLTVURNCCRGCNCK-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.94
Rot. Bonds4

About 3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide

3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide (PubChem CID 2963844) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide
PubChem CID2963844
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O5/c25-20-9-5-14-12-16(6-8-19(14)29-20)22-21(26)15-4-7-17(18(13-15)24(27)28)23-10-2-1-3-11-23/h4-9,12-13H,1-3,10-11H2,(H,22,26)
InChIKeyLTVURNCCRGCNCK-UHFFFAOYSA-N
XLogP3.94
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

3-nitro-N-(2-phenyl-1,3-benzoxazol-5-yl)-4-pyrrolidin-1-ylbenzamide
CID 4221271
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510096
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 135648941
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936
N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510102
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4509947
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17091440

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide (CID 2963844) is 3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide is O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide?
The InChIKey is LTVURNCCRGCNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c25-20-9-5-14-12-16(6-8-19(14)29-20)22-21(26)15-4-7-17(18(13-15)24(27)28)23-10-2-1-3-11-23/h4-9,12-13H,1-3,10-11H2,(H,22,26).
What are the key properties of 3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide?
3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide has a molecular weight of 393.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 2963844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).