(1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine

C21H18Cl3N3O — CID 88952789

IUPAC(1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine
SMILESC=C/C(Cl)=C(\NC)c1cc(C)nc2c(OCc3c(Cl)cncc3Cl)cccc12
InChIInChI=1S/C21H18Cl3N3O/c1-4-16(22)20(25-3)14-8-12(2)27-21-13(14)6-5-7-19(21)28-11-15-17(23)9-26-10-18(15)24/h4-10,25H,1,11H2,2-3H3/b20-16+
InChIKeyQVIYCBHCYWBMSC-CAPFRKAQSA-N
MW434.75 g/mol
LogP6.14
Rot. Bonds6

About (1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine

(1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine (PubChem CID 88952789) has the molecular formula C21H18Cl3N3O and a molecular weight of 434.75 g/mol. Its IUPAC name is (1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine
PubChem CID88952789
Molecular FormulaC21H18Cl3N3O
Molecular Weight434.75 g/mol
Exact Mass433.05
IUPAC Name(1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine
SMILESC=C/C(Cl)=C(\NC)c1cc(C)nc2c(OCc3c(Cl)cncc3Cl)cccc12
InChIInChI=1S/C21H18Cl3N3O/c1-4-16(22)20(25-3)14-8-12(2)27-21-13(14)6-5-7-19(21)28-11-15-17(23)9-26-10-18(15)24/h4-10,25H,1,11H2,2-3H3/b20-16+
InChIKeyQVIYCBHCYWBMSC-CAPFRKAQSA-N
XLogP6.14
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.75
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine?
The IUPAC name of (1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine (CID 88952789) is (1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine is C=C/C(Cl)=C(\NC)c1cc(C)nc2c(OCc3c(Cl)cncc3Cl)cccc12.
What is the InChIKey of (1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine?
The InChIKey is QVIYCBHCYWBMSC-CAPFRKAQSA-N. The full InChI is InChI=1S/C21H18Cl3N3O/c1-4-16(22)20(25-3)14-8-12(2)27-21-13(14)6-5-7-19(21)28-11-15-17(23)9-26-10-18(15)24/h4-10,25H,1,11H2,2-3H3/b20-16+.
What are the key properties of (1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine?
(1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine has a molecular weight of 434.75 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-chloro-1-[8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methylquinolin-4-yl]-N-methylbuta-1,3-dien-1-amine is sourced from PubChem (CID 88952789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).