methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate

C18H17N3O5 — CID 17175396

IUPACmethyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C18H17N3O5/c1-11(22)19-15-8-6-12(7-9-15)16(23)20-21-17(24)13-4-3-5-14(10-13)18(25)26-2/h3-10H,1-2H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyQHKKKBFJPDSJKM-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.51
Rot. Bonds4

About methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate

methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate (PubChem CID 17175396) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate
PubChem CID17175396
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Namemethyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C18H17N3O5/c1-11(22)19-15-8-6-12(7-9-15)16(23)20-21-17(24)13-4-3-5-14(10-13)18(25)26-2/h3-10H,1-2H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyQHKKKBFJPDSJKM-UHFFFAOYSA-N
XLogP1.51
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate
CID 17175464
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate
CID 17178369
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
methyl 3-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]benzoate
CID 17175462
methyl 4-[(3-hydroxybenzoyl)amino]benzoate
CID 43404225
methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175803
methyl 3-[[4-(propanoylamino)phenyl]carbamoyl]benzoate
CID 17204969
methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28640040
CID 159558349
CID 159558349
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate (CID 17175396) is methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)c1.
What is the InChIKey of methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate?
The InChIKey is QHKKKBFJPDSJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-11(22)19-15-8-6-12(7-9-15)16(23)20-21-17(24)13-4-3-5-14(10-13)18(25)26-2/h3-10H,1-2H3,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate?
methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate has a molecular weight of 355.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate is sourced from PubChem (CID 17175396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).