(E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride

C12H18ClN3O2 — CID 23431736

IUPAC(E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride
SMILESCOCCNC(=O)/C=C/c1cc(N)ccc1N.Cl
InChIInChI=1S/C12H17N3O2.ClH/c1-17-7-6-15-12(16)5-2-9-8-10(13)3-4-11(9)14;/h2-5,8H,6-7,13-14H2,1H3,(H,15,16);1H/b5-2+;
InChIKeyQMCAXLMJUJWJNS-DPZBITMOSA-N
MW271.75 g/mol
LogP1.05
Rot. Bonds5

About (E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride

(E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride (PubChem CID 23431736) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is (E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride
PubChem CID23431736
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name(E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride
SMILESCOCCNC(=O)/C=C/c1cc(N)ccc1N.Cl
InChIInChI=1S/C12H17N3O2.ClH/c1-17-7-6-15-12(16)5-2-9-8-10(13)3-4-11(9)14;/h2-5,8H,6-7,13-14H2,1H3,(H,15,16);1H/b5-2+;
InChIKeyQMCAXLMJUJWJNS-DPZBITMOSA-N
XLogP1.05
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride
CID 23431722
(E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride
CID 23431721
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
(E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride
CID 23431690
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 32977005
(E)-3-(4-acetamidophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 51339871
N-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2927461
(E)-3-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 35742707
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 24843641
5-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide;hydrochloride
CID 120618901

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride (CID 23431736) is (E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride is COCCNC(=O)/C=C/c1cc(N)ccc1N.Cl.
What is the InChIKey of (E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride?
The InChIKey is QMCAXLMJUJWJNS-DPZBITMOSA-N. The full InChI is InChI=1S/C12H17N3O2.ClH/c1-17-7-6-15-12(16)5-2-9-8-10(13)3-4-11(9)14;/h2-5,8H,6-7,13-14H2,1H3,(H,15,16);1H/b5-2+;.
What are the key properties of (E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride?
(E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride has a molecular weight of 271.75 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 23431736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).