ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate

C14H15ClN4O2 — CID 168630024

IUPACethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate
SMILESCCOC(=O)c1c(Cl)cccc1C=Nn1cc(C)nc1N
InChIInChI=1S/C14H15ClN4O2/c1-3-21-13(20)12-10(5-4-6-11(12)15)7-17-19-8-9(2)18-14(19)16/h4-8H,3H2,1-2H3,(H2,16,18)
InChIKeyUKGOJWUXGRRZGS-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.49
Rot. Bonds4

About ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate

ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate (PubChem CID 168630024) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate
PubChem CID168630024
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Nameethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate
SMILESCCOC(=O)c1c(Cl)cccc1C=Nn1cc(C)nc1N
InChIInChI=1S/C14H15ClN4O2/c1-3-21-13(20)12-10(5-4-6-11(12)15)7-17-19-8-9(2)18-14(19)16/h4-8H,3H2,1-2H3,(H2,16,18)
InChIKeyUKGOJWUXGRRZGS-UHFFFAOYSA-N
XLogP2.49
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid
CID 168630610
4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol
CID 168630716
3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid
CID 168630884
5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,4-dichlorophenol
CID 168630803
4-methyl-1-[(2-propylsulfanylphenyl)methylideneamino]imidazol-2-amine
CID 168628990
1-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629432
[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate
CID 168630051
1-[(2-butoxy-5-chlorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628979
1-[(5-bromo-2-ethylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628874
1-[[4-(2-chlorophenoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629560
1-[[2-(azepan-1-ylmethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629078
1-[(3,6-dichloro-2-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628758

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate?
The IUPAC name of ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate (CID 168630024) is ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate.
What is the SMILES notation for ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate?
The canonical SMILES for ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate is CCOC(=O)c1c(Cl)cccc1C=Nn1cc(C)nc1N.
What is the InChIKey of ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate?
The InChIKey is UKGOJWUXGRRZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-3-21-13(20)12-10(5-4-6-11(12)15)7-17-19-8-9(2)18-14(19)16/h4-8H,3H2,1-2H3,(H2,16,18).
What are the key properties of ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate?
ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate has a molecular weight of 306.75 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-6-chlorobenzoate is sourced from PubChem (CID 168630024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).