3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid

C14H19N3O3 — CID 2750665

IUPAC3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid
SMILESCC(=NNC(N)=O)c1cc(C)ccc1C(C)CC(=O)O
InChIInChI=1S/C14H19N3O3/c1-8-4-5-11(9(2)7-13(18)19)12(6-8)10(3)16-17-14(15)20/h4-6,9H,7H2,1-3H3,(H,18,19)(H3,15,17,20)
InChIKeyMWZAFLFBMXHRRK-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.97
Rot. Bonds5

About 3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid

3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid (PubChem CID 2750665) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid.

Molecular Properties

Compound Name3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid
PubChem CID2750665
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid
SMILESCC(=NNC(N)=O)c1cc(C)ccc1C(C)CC(=O)O
InChIInChI=1S/C14H19N3O3/c1-8-4-5-11(9(2)7-13(18)19)12(6-8)10(3)16-17-14(15)20/h4-6,9H,7H2,1-3H3,(H,18,19)(H3,15,17,20)
InChIKeyMWZAFLFBMXHRRK-UHFFFAOYSA-N
XLogP1.97
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-hydroxy-5-methylphenyl)ethylideneamino]urea
CID 4521675
N'-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]oxamide
CID 9120782
N-[1-(2,4-dimethylphenyl)ethylideneamino]-3-methylbutanamide
CID 4132790
ethyl N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]carbamate
CID 9075723
N'-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-N-propan-2-yloxamide
CID 9352050
[1-(2-hydroxyphenyl)ethylideneamino]urea
CID 2732242
N-[(E)-1-(2-amino-5-methylphenyl)ethylideneamino]benzamide
CID 89329339
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 135549765
4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid
CID 155250087
[(Z)-[(1Z)-1-(carbamoylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]urea
CID 135052018
methyl N-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]carbamate
CID 135730431
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487

Frequently Asked Questions

What is the IUPAC name of 3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid?
The IUPAC name of 3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid (CID 2750665) is 3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid.
What is the SMILES notation for 3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid?
The canonical SMILES for 3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid is CC(=NNC(N)=O)c1cc(C)ccc1C(C)CC(=O)O.
What is the InChIKey of 3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid?
The InChIKey is MWZAFLFBMXHRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-8-4-5-11(9(2)7-13(18)19)12(6-8)10(3)16-17-14(15)20/h4-6,9H,7H2,1-3H3,(H,18,19)(H3,15,17,20).
What are the key properties of 3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid?
3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[N-(carbamoylamino)-C-methylcarbonimidoyl]-4-methylphenyl]butanoic acid is sourced from PubChem (CID 2750665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).