2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid

C14H16N4O3 — CID 63293690

IUPAC2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid
SMILESCn1ccnc1CNC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H16N4O3/c1-18-7-6-15-12(18)9-16-14(21)17-11-4-2-10(3-5-11)8-13(19)20/h2-7H,8-9H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyZBXIDKYWFIJTCB-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.37
Rot. Bonds5

About 2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid

2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid (PubChem CID 63293690) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid
PubChem CID63293690
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid
SMILESCn1ccnc1CNC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H16N4O3/c1-18-7-6-15-12(18)9-16-14(21)17-11-4-2-10(3-5-11)8-13(19)20/h2-7H,8-9H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyZBXIDKYWFIJTCB-UHFFFAOYSA-N
XLogP1.37
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 110446812
1-(4-butoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 118784639
2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
CID 63294627
2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
CID 63294408
(1-methylimidazol-2-yl)methylcarbamic acid
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2-methyl-N-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanamide
CID 60690893
1-[3-(1-hydroxyethyl)phenyl]-3-[(1-methylimidazol-2-yl)methyl]urea
CID 63295753
2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64524531
2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid
CID 61188287
N-[4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenyl]acetamide
CID 61214869
2-(4-cyanophenyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 63235692
1-[3-[1-(methylamino)ethyl]phenyl]-3-[(1-methylimidazol-2-yl)methyl]urea
CID 63295845

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid (CID 63293690) is 2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid is Cn1ccnc1CNC(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid?
The InChIKey is ZBXIDKYWFIJTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-18-7-6-15-12(18)9-16-14(21)17-11-4-2-10(3-5-11)8-13(19)20/h2-7H,8-9H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid?
2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid has a molecular weight of 288.31 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 63293690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).