2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid

C18H18N4O5 — CID 67686997

IUPAC2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(=O)Nc2ccc(OC(C)C(=O)O)cc2)cc1
InChIInChI=1S/C18H18N4O5/c1-10(17(24)25)27-14-8-6-13(7-9-14)21-18(26)22-16(23)12-4-2-11(3-5-12)15(19)20/h2-10H,1H3,(H3,19,20)(H,24,25)(H2,21,22,23,26)
InChIKeyJZMJMRCCVDXELU-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.78
Rot. Bonds6

About 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid

2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid (PubChem CID 67686997) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid
PubChem CID67686997
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(=O)Nc2ccc(OC(C)C(=O)O)cc2)cc1
InChIInChI=1S/C18H18N4O5/c1-10(17(24)25)27-14-8-6-13(7-9-14)21-18(26)22-16(23)12-4-2-11(3-5-12)15(19)20/h2-10H,1H3,(H3,19,20)(H,24,25)(H2,21,22,23,26)
InChIKeyJZMJMRCCVDXELU-UHFFFAOYSA-N
XLogP1.78
TPSA154.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]propanoic acid
CID 733394
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
(2S)-2-(butylsulfonylamino)-3-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenyl]propanoic acid
CID 67686904
1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014
4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 4952176
2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid
CID 54057200
N-[(4-ethoxyphenyl)carbamoyl]benzamide
CID 2986057
N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide
CID 143855441
tert-butyl 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]-3-methylphenoxy]acetate
CID 23370049
2-(4-anilinophenoxy)propanoic acid
CID 43519559
4-[2-(4-methoxyphenoxy)propanoylamino]benzamide
CID 2952411
4-[1-[2-[(4-carbamimidoylphenyl)carbamoylamino]anilino]ethyl]-N-[4-(4-chlorophenoxy)phenyl]benzamide
CID 20635163

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid (CID 67686997) is 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid is [H]/N=C(\N)c1ccc(C(=O)NC(=O)Nc2ccc(OC(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid?
The InChIKey is JZMJMRCCVDXELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-10(17(24)25)27-14-8-6-13(7-9-14)21-18(26)22-16(23)12-4-2-11(3-5-12)15(19)20/h2-10H,1H3,(H3,19,20)(H,24,25)(H2,21,22,23,26).
What are the key properties of 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid?
2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid has a molecular weight of 370.37 g/mol, XLogP of 1.78, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-carbamimidoylbenzoyl)carbamoylamino]phenoxy]propanoic acid is sourced from PubChem (CID 67686997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).