[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate

C14H16N4O2 — CID 168630051

IUPAC[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C=Nn2cc(C)nc2N)cc1
InChIInChI=1S/C14H16N4O2/c1-3-13(19)20-12-6-4-11(5-7-12)8-16-18-9-10(2)17-14(18)15/h4-9H,3H2,1-2H3,(H2,15,17)
InChIKeyFUKPHDSJBOVZCE-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.97
Rot. Bonds4

About [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate

[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate (PubChem CID 168630051) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate
PubChem CID168630051
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C=Nn2cc(C)nc2N)cc1
InChIInChI=1S/C14H16N4O2/c1-3-13(19)20-12-6-4-11(5-7-12)8-16-18-9-10(2)17-14(18)15/h4-9H,3H2,1-2H3,(H2,15,17)
InChIKeyFUKPHDSJBOVZCE-UHFFFAOYSA-N
XLogP1.97
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[(4-nonoxyphenyl)methylideneamino]imidazol-2-amine
CID 168628762
1-[(6-methoxynaphthalen-2-yl)methylideneamino]-4-methylimidazol-2-amine
CID 168628492
methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate
CID 168628598
(4-methanehydrazonoylphenyl) propanoate
CID 168530335
4-methyl-1-[[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]imidazol-2-amine
CID 168631115
2-[2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]phenyl]acetic acid
CID 168629245
1-[(3,5-diethoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630643
1-[[4-(2-chlorophenoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629560
methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 168629904
[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]-trifluoroboranuide
CID 168628704
4-methyl-1-[[4-(N-methylanilino)phenyl]methylideneamino]imidazol-2-amine
CID 168628875
4-methyl-1-[[4-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]imidazol-2-amine
CID 168629130

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate?
The IUPAC name of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate (CID 168630051) is [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate.
What is the SMILES notation for [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate?
The canonical SMILES for [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate is CCC(=O)Oc1ccc(C=Nn2cc(C)nc2N)cc1.
What is the InChIKey of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate?
The InChIKey is FUKPHDSJBOVZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-3-13(19)20-12-6-4-11(5-7-12)8-16-18-9-10(2)17-14(18)15/h4-9H,3H2,1-2H3,(H2,15,17).
What are the key properties of [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate?
[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate has a molecular weight of 272.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] propanoate is sourced from PubChem (CID 168630051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).