(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide

C18H23BrN4O — CID 108838682

IUPAC(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)N(C)C2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C18H23BrN4O/c1-13-4-5-17(16(19)10-13)21-12-14(11-20)18(24)23(3)15-6-8-22(2)9-7-15/h4-5,10,12,15,21H,6-9H2,1-3H3/b14-12-
InChIKeyRPQIWZCDWKUPLA-OWBHPGMISA-N
MW391.31 g/mol
LogP3.13
Rot. Bonds4

About (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide

(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide (PubChem CID 108838682) has the molecular formula C18H23BrN4O and a molecular weight of 391.31 g/mol. Its IUPAC name is (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
PubChem CID108838682
Molecular FormulaC18H23BrN4O
Molecular Weight391.31 g/mol
Exact Mass390.11
IUPAC Name(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)N(C)C2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C18H23BrN4O/c1-13-4-5-17(16(19)10-13)21-12-14(11-20)18(24)23(3)15-6-8-22(2)9-7-15/h4-5,10,12,15,21H,6-9H2,1-3H3/b14-12-
InChIKeyRPQIWZCDWKUPLA-OWBHPGMISA-N
XLogP3.13
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108838681
(Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830481
(Z)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108838404
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838453
(Z)-2-cyano-N-methyl-3-[(3-methylphenyl)methylamino]-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838711
methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108838476
(Z)-2-cyano-N-cyclohexyl-3-(4-hydroxy-2-methylanilino)-N-methylprop-2-enamide
CID 108830280
(Z)-2-cyano-N-methyl-3-[2-(2-methylphenyl)ethylamino]-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838717
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838657
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838449
ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate
CID 108838703
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide (CID 108838682) is (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide is Cc1ccc(N/C=C(/C#N)C(=O)N(C)C2CCN(C)CC2)c(Br)c1.
What is the InChIKey of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The InChIKey is RPQIWZCDWKUPLA-OWBHPGMISA-N. The full InChI is InChI=1S/C18H23BrN4O/c1-13-4-5-17(16(19)10-13)21-12-14(11-20)18(24)23(3)15-6-8-22(2)9-7-15/h4-5,10,12,15,21H,6-9H2,1-3H3/b14-12-.
What are the key properties of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide has a molecular weight of 391.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide is sourced from PubChem (CID 108838682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).