2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide

C22H27ClN4O — CID 50860434

IUPAC2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide
SMILESCCN1c2cc(C)c(/C=N\NC(=O)c3cccnc3Cl)cc2C(C)CC1(C)C
InChIInChI=1S/C22H27ClN4O/c1-6-27-19-10-14(2)16(11-18(19)15(3)12-22(27,4)5)13-25-26-21(28)17-8-7-9-24-20(17)23/h7-11,13,15H,6,12H2,1-5H3,(H,26,28)/b25-13-
InChIKeyFDSYFINZJCWYDX-MXAYSNPKSA-N
MW398.94 g/mol
LogP4.92
Rot. Bonds4

About 2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide

2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide (PubChem CID 50860434) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide
PubChem CID50860434
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide
SMILESCCN1c2cc(C)c(/C=N\NC(=O)c3cccnc3Cl)cc2C(C)CC1(C)C
InChIInChI=1S/C22H27ClN4O/c1-6-27-19-10-14(2)16(11-18(19)15(3)12-22(27,4)5)13-25-26-21(28)17-8-7-9-24-20(17)23/h7-11,13,15H,6,12H2,1-5H3,(H,26,28)/b25-13-
InChIKeyFDSYFINZJCWYDX-MXAYSNPKSA-N
XLogP4.92
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-2-carboxamide
CID 133170587
2-chloro-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
CID 133170614
N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50860573
N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-hydroxybenzamide
CID 124649236
N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiophene-2-carboxamide
CID 133170605
N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]furan-2-carboxamide
CID 50860496
N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 50860670
N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]naphthalene-2-carboxamide
CID 124649278
N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 50860529
N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-phenylacetamide
CID 50860662
N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-fluorobenzamide
CID 50861279
2,4-dichloro-N-[(Z)-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50862635

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide (CID 50860434) is 2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide is CCN1c2cc(C)c(/C=N\NC(=O)c3cccnc3Cl)cc2C(C)CC1(C)C.
What is the InChIKey of 2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is FDSYFINZJCWYDX-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-6-27-19-10-14(2)16(11-18(19)15(3)12-22(27,4)5)13-25-26-21(28)17-8-7-9-24-20(17)23/h7-11,13,15H,6,12H2,1-5H3,(H,26,28)/b25-13-.
What are the key properties of 2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide?
2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 398.94 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 50860434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).