4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid

C13H17N3O5 — CID 83205895

IUPAC4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)NCCOC(N)=O
InChIInChI=1S/C13H17N3O5/c1-16(13(20)15-6-7-21-12(14)19)8-9-2-4-10(5-3-9)11(17)18/h2-5H,6-8H2,1H3,(H2,14,19)(H,15,20)(H,17,18)
InChIKeyDOGAUNXESLRMPU-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.62
Rot. Bonds6

About 4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid

4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid (PubChem CID 83205895) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid
PubChem CID83205895
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)NCCOC(N)=O
InChIInChI=1S/C13H17N3O5/c1-16(13(20)15-6-7-21-12(14)19)8-9-2-4-10(5-3-9)11(17)18/h2-5H,6-8H2,1H3,(H2,14,19)(H,15,20)(H,17,18)
InChIKeyDOGAUNXESLRMPU-UHFFFAOYSA-N
XLogP0.62
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 61196142
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4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid
CID 114617979
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
1-benzyl-3-(3-methoxypropyl)-1-methylurea
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CID 62588550
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
4-[[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-methylamino]methyl]benzoic acid
CID 60978071
2-[2-[[methyl(pyridin-4-ylmethyl)carbamoyl]amino]ethoxy]acetic acid
CID 79463348
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
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CID 80584029

Frequently Asked Questions

What is the IUPAC name of 4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid (CID 83205895) is 4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)NCCOC(N)=O.
What is the InChIKey of 4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid?
The InChIKey is DOGAUNXESLRMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-16(13(20)15-6-7-21-12(14)19)8-9-2-4-10(5-3-9)11(17)18/h2-5H,6-8H2,1H3,(H2,14,19)(H,15,20)(H,17,18).
What are the key properties of 4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid?
4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid has a molecular weight of 295.30 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 83205895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).