(Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide

C22H28N6O — CID 129190990

IUPAC(Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide
SMILESC=N/C(N)=C(\N=C\C)C(=O)NCc1cc2cccc(C)c2nc1N1CCCCC1
InChIInChI=1S/C22H28N6O/c1-4-25-19(20(23)24-3)22(29)26-14-17-13-16-10-8-9-15(2)18(16)27-21(17)28-11-6-5-7-12-28/h4,8-10,13H,3,5-7,11-12,14,23H2,1-2H3,(H,26,29)/b20-19-,25-4+
InChIKeyPKVMYWDKJNICEU-GJIYVAOTSA-N
MW392.51 g/mol
LogP3.07
Rot. Bonds6

About (Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide

(Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide (PubChem CID 129190990) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is (Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide
PubChem CID129190990
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name(Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide
SMILESC=N/C(N)=C(\N=C\C)C(=O)NCc1cc2cccc(C)c2nc1N1CCCCC1
InChIInChI=1S/C22H28N6O/c1-4-25-19(20(23)24-3)22(29)26-14-17-13-16-10-8-9-15(2)18(16)27-21(17)28-11-6-5-7-12-28/h4,8-10,13H,3,5-7,11-12,14,23H2,1-2H3,(H,26,29)/b20-19-,25-4+
InChIKeyPKVMYWDKJNICEU-GJIYVAOTSA-N
XLogP3.07
TPSA95.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide?
The IUPAC name of (Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide (CID 129190990) is (Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide is C=N/C(N)=C(\N=C\C)C(=O)NCc1cc2cccc(C)c2nc1N1CCCCC1.
What is the InChIKey of (Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide?
The InChIKey is PKVMYWDKJNICEU-GJIYVAOTSA-N. The full InChI is InChI=1S/C22H28N6O/c1-4-25-19(20(23)24-3)22(29)26-14-17-13-16-10-8-9-15(2)18(16)27-21(17)28-11-6-5-7-12-28/h4,8-10,13H,3,5-7,11-12,14,23H2,1-2H3,(H,26,29)/b20-19-,25-4+.
What are the key properties of (Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide?
(Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide has a molecular weight of 392.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-(ethylideneamino)-3-(methylideneamino)-N-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 129190990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).