(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide

C16H20BrN3O2 — CID 108836864

IUPAC(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\NCCc1ccc(Br)cc1
InChIInChI=1S/C16H20BrN3O2/c1-22-10-2-8-20-16(21)14(11-18)12-19-9-7-13-3-5-15(17)6-4-13/h3-6,12,19H,2,7-10H2,1H3,(H,20,21)/b14-12-
InChIKeyCWGZDYAESQQPQA-OWBHPGMISA-N
MW366.26 g/mol
LogP2.14
Rot. Bonds9

About (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide

(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 108836864) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
PubChem CID108836864
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\NCCc1ccc(Br)cc1
InChIInChI=1S/C16H20BrN3O2/c1-22-10-2-8-20-16(21)14(11-18)12-19-9-7-13-3-5-15(17)6-4-13/h3-6,12,19H,2,7-10H2,1H3,(H,20,21)/b14-12-
InChIKeyCWGZDYAESQQPQA-OWBHPGMISA-N
XLogP2.14
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833526
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836570
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108833979
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108836950
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836818
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836868
(Z)-2-cyano-3-(3-formamidopropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836740
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836747
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829137
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847626

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (CID 108836864) is (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C\NCCc1ccc(Br)cc1.
What is the InChIKey of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is CWGZDYAESQQPQA-OWBHPGMISA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-22-10-2-8-20-16(21)14(11-18)12-19-9-7-13-3-5-15(17)6-4-13/h3-6,12,19H,2,7-10H2,1H3,(H,20,21)/b14-12-.
What are the key properties of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 366.26 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 108836864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).