1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid

C14H19N3O3 — CID 144808632

IUPAC1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESC/N=C(\NO)c1ccc(CN2CC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C14H19N3O3/c1-9-5-10(13(15-2)16-20)3-4-11(9)6-17-7-12(8-17)14(18)19/h3-5,12,20H,6-8H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyPAUMYQPDJHFTBH-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.87
Rot. Bonds4

About 1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 144808632) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID144808632
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESC/N=C(\NO)c1ccc(CN2CC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C14H19N3O3/c1-9-5-10(13(15-2)16-20)3-4-11(9)6-17-7-12(8-17)14(18)19/h3-5,12,20H,6-8H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyPAUMYQPDJHFTBH-UHFFFAOYSA-N
XLogP0.87
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 114484630
1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930198
1-[(3-methyl-4-pyridinyl)methyl]azetidine-3-carboxylic acid
CID 130877844
2-[1-[(4-carbamoyl-2-methylphenyl)methyl]azetidin-3-yl]acetic acid
CID 114484637
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403
4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid
CID 114485539
1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 114485554
4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]-3-methylbenzamide
CID 114485293
1-[(4-prop-1-en-2-ylphenyl)methyl]azetidine-3-carboxylic acid
CID 89076293

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid (CID 144808632) is 1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid is C/N=C(\NO)c1ccc(CN2CC(C(=O)O)C2)c(C)c1.
What is the InChIKey of 1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is PAUMYQPDJHFTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9-5-10(13(15-2)16-20)3-4-11(9)6-17-7-12(8-17)14(18)19/h3-5,12,20H,6-8H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 144808632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).