1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine

C16H17ClN6O — CID 168629441

IUPAC1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
SMILESCOc1ccc(C=Nn2cc(C)nc2N)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C16H17ClN6O/c1-11-8-23(16(18)21-11)20-6-12-3-4-15(24-2)13(5-12)9-22-10-14(17)7-19-22/h3-8,10H,9H2,1-2H3,(H2,18,21)
InChIKeyHBSMFIOPKCNKPQ-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.56
Rot. Bonds5

About 1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine

1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine (PubChem CID 168629441) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine.

Molecular Properties

Compound Name1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
PubChem CID168629441
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
SMILESCOc1ccc(C=Nn2cc(C)nc2N)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C16H17ClN6O/c1-11-8-23(16(18)21-11)20-6-12-3-4-15(24-2)13(5-12)9-22-10-14(17)7-19-22/h3-8,10H,9H2,1-2H3,(H2,18,21)
InChIKeyHBSMFIOPKCNKPQ-UHFFFAOYSA-N
XLogP2.56
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628669
1-[[3-[[bis(prop-2-enyl)amino]methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629415
3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 3589177
1-[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629270
3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
CID 168630555
1-[(4-iodo-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631305
1-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629278
1-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 71834662
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630629
1-[[3-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630067
1-[(6-methoxynaphthalen-2-yl)methylideneamino]-4-methylimidazol-2-amine
CID 168628492
methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 168629904

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine?
The IUPAC name of 1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine (CID 168629441) is 1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine.
What is the SMILES notation for 1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine?
The canonical SMILES for 1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine is COc1ccc(C=Nn2cc(C)nc2N)cc1Cn1cc(Cl)cn1.
What is the InChIKey of 1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine?
The InChIKey is HBSMFIOPKCNKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-11-8-23(16(18)21-11)20-6-12-3-4-15(24-2)13(5-12)9-22-10-14(17)7-19-22/h3-8,10H,9H2,1-2H3,(H2,18,21).
What are the key properties of 1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine?
1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine has a molecular weight of 344.81 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine is sourced from PubChem (CID 168629441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).