N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide

C22H19N5O4 — CID 44593974

IUPACN-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESNc1cnccc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H19N5O4/c23-19-14-24-12-11-20(19)26-22(29)17-6-1-16(2-7-17)13-25-21(28)10-5-15-3-8-18(9-4-15)27(30)31/h1-12,14H,13,23H2,(H,25,28)(H,24,26,29)/b10-5+
InChIKeyDRAOEWOAYRTPGO-BJMVGYQFSA-N
MW417.43 g/mol
LogP3.15
Rot. Bonds7

About N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide

N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide (PubChem CID 44593974) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
PubChem CID44593974
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC NameN-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESNc1cnccc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H19N5O4/c23-19-14-24-12-11-20(19)26-22(29)17-6-1-16(2-7-17)13-25-21(28)10-5-15-3-8-18(9-4-15)27(30)31/h1-12,14H,13,23H2,(H,25,28)(H,24,26,29)/b10-5+
InChIKeyDRAOEWOAYRTPGO-BJMVGYQFSA-N
XLogP3.15
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 44594108
N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594969
N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide
CID 67078369
4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide
CID 60535638
N-(3-amino-4-pyridinyl)-4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594972
(E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 61000049
N-(3-amino-4-pyridinyl)-4-ethylbenzamide
CID 63062261
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594967
(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385535
N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 134007409
(E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 26709613

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide (CID 44593974) is N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide is Nc1cnccc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The InChIKey is DRAOEWOAYRTPGO-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H19N5O4/c23-19-14-24-12-11-20(19)26-22(29)17-6-1-16(2-7-17)13-25-21(28)10-5-15-3-8-18(9-4-15)27(30)31/h1-12,14H,13,23H2,(H,25,28)(H,24,26,29)/b10-5+.
What are the key properties of N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide has a molecular weight of 417.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 44593974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).