3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine

C22H17ClN4O — CID 56725881

IUPAC3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine
SMILESClc1nc2ccccc2nc1N/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H17ClN4O/c23-21-22(26-20-9-5-4-8-19(20)25-21)27-24-14-16-10-12-18(13-11-16)28-15-17-6-2-1-3-7-17/h1-14H,15H2,(H,26,27)/b24-14+
InChIKeyKUDZJEOVBQXCGR-ZVHZXABRSA-N
MW388.86 g/mol
LogP5.31
Rot. Bonds6

About 3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine

3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine (PubChem CID 56725881) has the molecular formula C22H17ClN4O and a molecular weight of 388.86 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine
PubChem CID56725881
Molecular FormulaC22H17ClN4O
Molecular Weight388.86 g/mol
Exact Mass388.11
IUPAC Name3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine
SMILESClc1nc2ccccc2nc1N/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H17ClN4O/c23-21-22(26-20-9-5-4-8-19(20)25-21)27-24-14-16-10-12-18(13-11-16)28-15-17-6-2-1-3-7-17/h1-14H,15H2,(H,26,27)/b24-14+
InChIKeyKUDZJEOVBQXCGR-ZVHZXABRSA-N
XLogP5.31
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.86
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5,6-trichloro-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-2-amine
CID 5207019
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 96878825
3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine
CID 3292221
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]formamide
CID 6901375
methyl 4-[(E)-[(3-chloroquinoxalin-2-yl)hydrazinylidene]methyl]benzoate
CID 56725889
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169383078
N-[(4-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 1416870
2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 5004757
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105
3-benzyl-N-[(E)-benzylideneamino]quinoxalin-2-amine
CID 52949864
N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 7230041
N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-phenylmethanamine
CID 110839719

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine?
The IUPAC name of 3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine (CID 56725881) is 3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine.
What is the SMILES notation for 3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine?
The canonical SMILES for 3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine is Clc1nc2ccccc2nc1N/N=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine?
The InChIKey is KUDZJEOVBQXCGR-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H17ClN4O/c23-21-22(26-20-9-5-4-8-19(20)25-21)27-24-14-16-10-12-18(13-11-16)28-15-17-6-2-1-3-7-17/h1-14H,15H2,(H,26,27)/b24-14+.
What are the key properties of 3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine?
3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine has a molecular weight of 388.86 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine is sourced from PubChem (CID 56725881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).