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

C23H26N2O6 — CID 21415827

IUPACpropyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
SMILESCCCCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(C(=O)OCCC)cc2)cc1
InChIInChI=1S/C23H26N2O6/c1-3-5-15-31-23(29)19-12-8-17(9-13-19)21(27)25-24-20(26)16-6-10-18(11-7-16)22(28)30-14-4-2/h6-13H,3-5,14-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyNVXMDVUBFLGPCF-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.29
Rot. Bonds9

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

propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate (PubChem CID 21415827) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
PubChem CID21415827
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namepropyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
SMILESCCCCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(C(=O)OCCC)cc2)cc1
InChIInChI=1S/C23H26N2O6/c1-3-5-15-31-23(29)19-12-8-17(9-13-19)21(27)25-24-20(26)16-6-10-18(11-7-16)22(28)30-14-4-2/h6-13H,3-5,14-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyNVXMDVUBFLGPCF-UHFFFAOYSA-N
XLogP3.29
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.29
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

methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415828
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-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
butyl 4-(butylcarbamoyl)benzoate
CID 71328248
propyl 4-butoxybenzoate
CID 43389566
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
propyl 4-hydroxybenzoate
CID 66683808
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
azane;butyl 4-aminobenzoate
CID 175088613

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate?
The IUPAC name of propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate (CID 21415827) is propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate.
What is the SMILES notation for propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate?
The canonical SMILES for propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate is CCCCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(C(=O)OCCC)cc2)cc1.
What is the InChIKey of propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate?
The InChIKey is NVXMDVUBFLGPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-3-5-15-31-23(29)19-12-8-17(9-13-19)21(27)25-24-20(26)16-6-10-18(11-7-16)22(28)30-14-4-2/h6-13H,3-5,14-15H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate?
propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate has a molecular weight of 426.47 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate is sourced from PubChem (CID 21415827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).