bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate

C20H20N4O6 — CID 146451370

IUPACbis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate
SMILESNc1ccc(NC(=O)OC(=O)C2CC(C(=O)OC(=O)Nc3ccc(N)cc3)C2)cc1
InChIInChI=1S/C20H20N4O6/c21-13-1-5-15(6-2-13)23-19(27)29-17(25)11-9-12(10-11)18(26)30-20(28)24-16-7-3-14(22)4-8-16/h1-8,11-12H,9-10,21-22H2,(H,23,27)(H,24,28)
InChIKeyGDLOCKINZRBBKQ-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.73
Rot. Bonds4

About bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate

bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate (PubChem CID 146451370) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate
PubChem CID146451370
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Namebis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate
SMILESNc1ccc(NC(=O)OC(=O)C2CC(C(=O)OC(=O)Nc3ccc(N)cc3)C2)cc1
InChIInChI=1S/C20H20N4O6/c21-13-1-5-15(6-2-13)23-19(27)29-17(25)11-9-12(10-11)18(26)30-20(28)24-16-7-3-14(22)4-8-16/h1-8,11-12H,9-10,21-22H2,(H,23,27)(H,24,28)
InChIKeyGDLOCKINZRBBKQ-UHFFFAOYSA-N
XLogP2.73
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl)carbamoyl cyclopropanecarboxylate
CID 175187353
cyclobutyl N-(4-aminophenyl)carbamate
CID 62139706
1-adamantyl N-(4-aminophenyl)carbamate
CID 89196644
(4-aminophenyl)carbamoyl propaneperoxoate
CID 140585869
(1-methylcyclopropyl)methyl N-(4-aminophenyl)carbamate
CID 89344820
1-(4-aminophenyl)-3-cyclopropylurea
CID 25324133
bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate
CID 174440183
9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
CID 11450338
3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride
CID 24836337
2-(1-adamantyl)-N-(4-aminophenyl)acetamide
CID 79987888
N-(4-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 81470239
[2-(dimethylamino)-2-methylpropyl] N-(4-aminophenyl)carbamate
CID 79679946

Frequently Asked Questions

What is the IUPAC name of bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate?
The IUPAC name of bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate (CID 146451370) is bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate?
The canonical SMILES for bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate is Nc1ccc(NC(=O)OC(=O)C2CC(C(=O)OC(=O)Nc3ccc(N)cc3)C2)cc1.
What is the InChIKey of bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate?
The InChIKey is GDLOCKINZRBBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c21-13-1-5-15(6-2-13)23-19(27)29-17(25)11-9-12(10-11)18(26)30-20(28)24-16-7-3-14(22)4-8-16/h1-8,11-12H,9-10,21-22H2,(H,23,27)(H,24,28).
What are the key properties of bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate?
bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate has a molecular weight of 412.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 146451370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).