(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'}

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Related Compounds

(E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride
CID 23431736
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
N-(2-aminoethyl)-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 39161951
3-(2-chlorophenyl)-N-(5-nitro-2-pyridinyl)prop-2-enamide
CID 3289911
(E)-3-(4-nitrophenyl)-N-(5-nitro-2-pyridinyl)prop-2-enamide
CID 6085357
2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 10019491
N-cyclopropyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62663238
N-(5-amino-2-pyridinyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(5-nitro-2-pyridinyl)propanamide
CID 157357531
N,N'-bis[2-[(5-amino-2-pyridinyl)amino]ethyl]hexanediamide
CID 163474647
N-methyl-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 16960192

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).