(Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride

C17H20ClN5O — CID 173286628

IUPAC(Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride
SMILESC=C(N=C(Cl)/C=C(/C)N)Nc1ccc(-n2cnc(C)c2)c(OC)c1
InChIInChI=1S/C17H20ClN5O/c1-11(19)7-17(18)22-13(3)21-14-5-6-15(16(8-14)24-4)23-9-12(2)20-10-23/h5-10,21H,3,19H2,1-2,4H3/b11-7-,22-17?
InChIKeyBOGXAHMOKRPXHX-FPCAZAIMSA-N
MW345.83 g/mol
LogP3.57
Rot. Bonds6

About (Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride

(Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride (PubChem CID 173286628) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is (Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride.

Molecular Properties

Compound Name(Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride
PubChem CID173286628
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name(Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride
SMILESC=C(N=C(Cl)/C=C(/C)N)Nc1ccc(-n2cnc(C)c2)c(OC)c1
InChIInChI=1S/C17H20ClN5O/c1-11(19)7-17(18)22-13(3)21-14-5-6-15(16(8-14)24-4)23-9-12(2)20-10-23/h5-10,21H,3,19H2,1-2,4H3/b11-7-,22-17?
InChIKeyBOGXAHMOKRPXHX-FPCAZAIMSA-N
XLogP3.57
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-amino-3-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenylimino]-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-one
CID 173286641
3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-3-(3-phenylprop-1-en-2-ylamino)prop-2-enimidoyl chloride
CID 173286043
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 67334334
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]urea
CID 24855696
1-(4-but-1-en-2-yl-2-methoxyphenyl)-4-methylimidazole
CID 91094143
ethane;3-methoxy-4-(4-methylimidazol-1-yl)aniline
CID 144841192
2-[3,5-bis(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]acetamide
CID 72543944
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(3-phenylpropyl)urea
CID 24855735
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanamine
CID 68592145

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride?
The IUPAC name of (Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride (CID 173286628) is (Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride.
What is the SMILES notation for (Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride?
The canonical SMILES for (Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride is C=C(N=C(Cl)/C=C(/C)N)Nc1ccc(-n2cnc(C)c2)c(OC)c1.
What is the InChIKey of (Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride?
The InChIKey is BOGXAHMOKRPXHX-FPCAZAIMSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-11(19)7-17(18)22-13(3)21-14-5-6-15(16(8-14)24-4)23-9-12(2)20-10-23/h5-10,21H,3,19H2,1-2,4H3/b11-7-,22-17?.
What are the key properties of (Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride?
(Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride has a molecular weight of 345.83 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]ethenyl]but-2-enimidoyl chloride is sourced from PubChem (CID 173286628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).