1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine

C18H18Cl2N4O3 — CID 19060190

IUPAC1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/NCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C18H18Cl2N4O3/c19-16-2-1-3-17(20)15(16)12-22-21-11-13-10-14(24(25)26)4-5-18(13)23-6-8-27-9-7-23/h1-5,10-11,22H,6-9,12H2/b21-11+
InChIKeyPRJNAPVOYACUCD-SRZZPIQSSA-N
MW409.27 g/mol
LogP3.86
Rot. Bonds6

About 1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine

1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine (PubChem CID 19060190) has the molecular formula C18H18Cl2N4O3 and a molecular weight of 409.27 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine
PubChem CID19060190
Molecular FormulaC18H18Cl2N4O3
Molecular Weight409.27 g/mol
Exact Mass408.08
IUPAC Name1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/NCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C18H18Cl2N4O3/c19-16-2-1-3-17(20)15(16)12-22-21-11-13-10-14(24(25)26)4-5-18(13)23-6-8-27-9-7-23/h1-5,10-11,22H,6-9,12H2/b21-11+
InChIKeyPRJNAPVOYACUCD-SRZZPIQSSA-N
XLogP3.86
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 3939730
3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126126118
1-(2,6-dichlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]methanamine
CID 19060054
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 3388100
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837847
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide
CID 43880141
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 43880023
5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022068
N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 6034976
(2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837883

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine?
The IUPAC name of 1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine (CID 19060190) is 1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine?
The canonical SMILES for 1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine is O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/NCc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine?
The InChIKey is PRJNAPVOYACUCD-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H18Cl2N4O3/c19-16-2-1-3-17(20)15(16)12-22-21-11-13-10-14(24(25)26)4-5-18(13)23-6-8-27-9-7-23/h1-5,10-11,22H,6-9,12H2/b21-11+.
What are the key properties of 1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine?
1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine has a molecular weight of 409.27 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]methanamine is sourced from PubChem (CID 19060190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).