methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate

C21H22N2O6 — CID 21415828

IUPACmethyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
SMILESCCCCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C21H22N2O6/c1-3-4-13-29-21(27)17-11-7-15(8-12-17)19(25)23-22-18(24)14-5-9-16(10-6-14)20(26)28-2/h5-12H,3-4,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyQBXBAGMDOOWIDB-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.50
Rot. Bonds7

About methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate

methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate (PubChem CID 21415828) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
PubChem CID21415828
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
SMILESCCCCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C21H22N2O6/c1-3-4-13-29-21(27)17-11-7-15(8-12-17)19(25)23-22-18(24)14-5-9-16(10-6-14)20(26)28-2/h5-12H,3-4,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyQBXBAGMDOOWIDB-UHFFFAOYSA-N
XLogP2.50
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415827
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(butylcarbamoyl)benzoate
CID 71328248
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136
azane;butyl 4-aminobenzoate
CID 175088613
(111C)butyl benzoate
CID 11994383
icosyl 4-methoxybenzoate
CID 71438594

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate (CID 21415828) is methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate is CCCCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate?
The InChIKey is QBXBAGMDOOWIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-4-13-29-21(27)17-11-7-15(8-12-17)19(25)23-22-18(24)14-5-9-16(10-6-14)20(26)28-2/h5-12H,3-4,13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate?
methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate has a molecular weight of 398.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate is sourced from PubChem (CID 21415828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).