N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide

C21H20N6O4 — CID 44594969

IUPACN-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
SMILESNc1cnccc1NC(=O)c1ccc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20N6O4/c22-18-13-23-10-9-19(18)26-20(28)16-5-1-14(2-6-16)11-24-21(29)25-12-15-3-7-17(8-4-15)27(30)31/h1-10,13H,11-12,22H2,(H,23,26,28)(H2,24,25,29)
InChIKeyBHXGINWDEYNNEG-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.82
Rot. Bonds7

About N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide

N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide (PubChem CID 44594969) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
PubChem CID44594969
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC NameN-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
SMILESNc1cnccc1NC(=O)c1ccc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20N6O4/c22-18-13-23-10-9-19(18)26-20(28)16-5-1-14(2-6-16)11-24-21(29)25-12-15-3-7-17(8-4-15)27(30)31/h1-10,13H,11-12,22H2,(H,23,26,28)(H2,24,25,29)
InChIKeyBHXGINWDEYNNEG-UHFFFAOYSA-N
XLogP2.82
TPSA152.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.82
H-Bond Donors ≤ 54
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

N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 44593974
N-(3-amino-4-pyridinyl)-4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594972
N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594967
N-(3-amino-4-pyridinyl)-4-ethylbenzamide
CID 63062261
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
4-amino-3-fluoro-N-[(4-nitrophenyl)methyl]benzamide
CID 63188689
N-[[4-[(3-amino-4-pyridinyl)carbamoyl]phenyl]methyl]-3,4-dihydronaphthalene-2-carboxamide
CID 123309364
N-[[4-[(3-amino-4-pyridinyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide
CID 71476191
4-chloro-N-[(4-nitrophenyl)methyl]pyridine-3-carboxamide
CID 81225012
N-(3-amino-4-pyridinyl)-4-tert-butylbenzamide
CID 63063621
N-(4-aminothiophen-3-yl)-4-nitrobenzamide
CID 139816874
N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide
CID 67078369

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide?
The IUPAC name of N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide (CID 44594969) is N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide.
What is the SMILES notation for N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide?
The canonical SMILES for N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide is Nc1cnccc1NC(=O)c1ccc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide?
The InChIKey is BHXGINWDEYNNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c22-18-13-23-10-9-19(18)26-20(28)16-5-1-14(2-6-16)11-24-21(29)25-12-15-3-7-17(8-4-15)27(30)31/h1-10,13H,11-12,22H2,(H,23,26,28)(H2,24,25,29).
What are the key properties of N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide?
N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide has a molecular weight of 420.43 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide is sourced from PubChem (CID 44594969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).