(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide

C20H20BrN3O2 — CID 108858425

IUPAC(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\NCCc1ccccc1Br
InChIInChI=1S/C20H20BrN3O2/c1-14-7-8-19(26-2)18(11-14)24-20(25)16(12-22)13-23-10-9-15-5-3-4-6-17(15)21/h3-8,11,13,23H,9-10H2,1-2H3,(H,24,25)/b16-13-
InChIKeyZDQCTUILLGTAMI-SSZFMOIBSA-N
MW414.30 g/mol
LogP3.94
Rot. Bonds7

About (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide

(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 108858425) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID108858425
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\NCCc1ccccc1Br
InChIInChI=1S/C20H20BrN3O2/c1-14-7-8-19(26-2)18(11-14)24-20(25)16(12-22)13-23-10-9-15-5-3-4-6-17(15)21/h3-8,11,13,23H,9-10H2,1-2H3,(H,24,25)/b16-13-
InChIKeyZDQCTUILLGTAMI-SSZFMOIBSA-N
XLogP3.94
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.94
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)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108858352
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826084
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858345
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858420
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824592
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108827949
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820951
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108815281
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858412
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857766
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108849256
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108858108

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 108858425) is (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1NC(=O)/C(C#N)=C\NCCc1ccccc1Br.
What is the InChIKey of (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is ZDQCTUILLGTAMI-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-14-7-8-19(26-2)18(11-14)24-20(25)16(12-22)13-23-10-9-15-5-3-4-6-17(15)21/h3-8,11,13,23H,9-10H2,1-2H3,(H,24,25)/b16-13-.
What are the key properties of (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 414.30 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).