(E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride

C16H19ClN6O3 — CID 23431690

IUPAC(E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride
SMILESCl.Nc1ccc(N)c(/C=C/C(=O)NCCNc2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C16H18N6O3.ClH/c17-12-2-4-14(18)11(9-12)1-6-16(23)20-8-7-19-15-5-3-13(10-21-15)22(24)25;/h1-6,9-10H,7-8,17-18H2,(H,19,21)(H,20,23);1H/b6-1+;
InChIKeyCBHJDSBGEZDGMP-RRWNKNEUSA-N
MW378.82 g/mol
LogP1.82
Rot. Bonds7

About (E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride

(E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride (PubChem CID 23431690) has the molecular formula C16H19ClN6O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is (E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride
PubChem CID23431690
Molecular FormulaC16H19ClN6O3
Molecular Weight378.82 g/mol
Exact Mass378.12
IUPAC Name(E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride
SMILESCl.Nc1ccc(N)c(/C=C/C(=O)NCCNc2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C16H18N6O3.ClH/c17-12-2-4-14(18)11(9-12)1-6-16(23)20-8-7-19-15-5-3-13(10-21-15)22(24)25;/h1-6,9-10H,7-8,17-18H2,(H,19,21)(H,20,23);1H/b6-1+;
InChIKeyCBHJDSBGEZDGMP-RRWNKNEUSA-N
XLogP1.82
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride (CID 23431690) is (E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride is Cl.Nc1ccc(N)c(/C=C/C(=O)NCCNc2ccc([N+](=O)[O-])cn2)c1.
What is the InChIKey of (E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride?
The InChIKey is CBHJDSBGEZDGMP-RRWNKNEUSA-N. The full InChI is InChI=1S/C16H18N6O3.ClH/c17-12-2-4-14(18)11(9-12)1-6-16(23)20-8-7-19-15-5-3-13(10-21-15)22(24)25;/h1-6,9-10H,7-8,17-18H2,(H,19,21)(H,20,23);1H/b6-1+;.
What are the key properties of (E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride?
(E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride has a molecular weight of 378.82 g/mol, XLogP of 1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 23431690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).