4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide

C20H20N6O3 — CID 55585813

IUPAC4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
SMILESO=C(NCc1ccc(N2CCCC2)nc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N6O3/c27-20(23-13-15-3-6-19(22-12-15)24-8-1-2-9-24)16-4-5-17(18(11-16)26(28)29)25-10-7-21-14-25/h3-7,10-12,14H,1-2,8-9,13H2,(H,23,27)
InChIKeyXOXYMCAHWCIWKE-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.71
Rot. Bonds6

About 4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide

4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide (PubChem CID 55585813) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
PubChem CID55585813
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
SMILESO=C(NCc1ccc(N2CCCC2)nc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N6O3/c27-20(23-13-15-3-6-19(22-12-15)24-8-1-2-9-24)16-4-5-17(18(11-16)26(28)29)25-10-7-21-14-25/h3-7,10-12,14H,1-2,8-9,13H2,(H,23,27)
InChIKeyXOXYMCAHWCIWKE-UHFFFAOYSA-N
XLogP2.71
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-imidazol-1-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 51085856
4-methyl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37482686
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 47048499
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 56551794
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide
CID 55801435
4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
CID 52707158
4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide
CID 38772476
4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 48501783

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide (CID 55585813) is 4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide is O=C(NCc1ccc(N2CCCC2)nc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide?
The InChIKey is XOXYMCAHWCIWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c27-20(23-13-15-3-6-19(22-12-15)24-8-1-2-9-24)16-4-5-17(18(11-16)26(28)29)25-10-7-21-14-25/h3-7,10-12,14H,1-2,8-9,13H2,(H,23,27).
What are the key properties of 4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide?
4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide has a molecular weight of 392.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 55585813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).