ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate

C17H17N3O5 — CID 134119432

IUPACethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NNC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H17N3O5/c1-2-25-16(23)12-3-7-13(8-4-12)18-17(24)20-19-15(22)11-5-9-14(21)10-6-11/h3-10,21H,2H2,1H3,(H,19,22)(H2,18,20,24)
InChIKeyPIUCYDQKXWUVPF-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.04
Rot. Bonds4

About ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate

ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate (PubChem CID 134119432) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate
PubChem CID134119432
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Nameethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NNC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C17H17N3O5/c1-2-25-16(23)12-3-7-13(8-4-12)18-17(24)20-19-15(22)11-5-9-14(21)10-6-11/h3-10,21H,2H2,1H3,(H,19,22)(H2,18,20,24)
InChIKeyPIUCYDQKXWUVPF-UHFFFAOYSA-N
XLogP2.04
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
CID 5100740
ethyl 4-[(4-iodobenzoyl)amino]benzoate
CID 1372273
ethyl 4-[(2-hydroxyphenyl)carbamoylamino]benzoate
CID 108871366
ethyl 4-(2-methoxyethylcarbamoylamino)benzoate
CID 47146237
ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate
CID 17388460
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631
ethyl 4-(prop-1-en-2-ylcarbamoylamino)benzoate
CID 108910149
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate (CID 134119432) is ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NNC(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate?
The InChIKey is PIUCYDQKXWUVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-2-25-16(23)12-3-7-13(8-4-12)18-17(24)20-19-15(22)11-5-9-14(21)10-6-11/h3-10,21H,2H2,1H3,(H,19,22)(H2,18,20,24).
What are the key properties of ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate?
ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate has a molecular weight of 343.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate is sourced from PubChem (CID 134119432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).