(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide

C15H18BrN3O2 — CID 108836818

IUPAC(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1ccc(Br)cc1C
InChIInChI=1S/C15H18BrN3O2/c1-11-8-13(16)4-5-14(11)19-10-12(9-17)15(20)18-6-3-7-21-2/h4-5,8,10,19H,3,6-7H2,1-2H3,(H,18,20)/b12-10-
InChIKeyGCQGTOVLKQXZJF-BENRWUELSA-N
MW352.23 g/mol
LogP2.73
Rot. Bonds7

About (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide

(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 108836818) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
PubChem CID108836818
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1ccc(Br)cc1C
InChIInChI=1S/C15H18BrN3O2/c1-11-8-13(16)4-5-14(11)19-10-12(9-17)15(20)18-6-3-7-21-2/h4-5,8,10,19H,3,6-7H2,1-2H3,(H,18,20)/b12-10-
InChIKeyGCQGTOVLKQXZJF-BENRWUELSA-N
XLogP2.73
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.73
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-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836628
3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817843
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833479
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836632
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836868
(Z)-N-benzyl-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enamide
CID 108842364
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836864
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833289
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836588
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 108834219
(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837190

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide (CID 108836818) is (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C\Nc1ccc(Br)cc1C.
What is the InChIKey of (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is GCQGTOVLKQXZJF-BENRWUELSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-11-8-13(16)4-5-14(11)19-10-12(9-17)15(20)18-6-3-7-21-2/h4-5,8,10,19H,3,6-7H2,1-2H3,(H,18,20)/b12-10-.
What are the key properties of (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 352.23 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 108836818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).