methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate

C20H22N2O4 — CID 17201378

IUPACmethyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
SMILESCCC(C)NC(=O)c1ccc(NC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H22N2O4/c1-4-13(2)21-18(23)15-9-11-17(12-10-15)22-19(24)14-5-7-16(8-6-14)20(25)26-3/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyXMUROSDMMJSVAB-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.25
Rot. Bonds6

About methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate

methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate (PubChem CID 17201378) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
PubChem CID17201378
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
SMILESCCC(C)NC(=O)c1ccc(NC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H22N2O4/c1-4-13(2)21-18(23)15-9-11-17(12-10-15)22-19(24)14-5-7-16(8-6-14)20(25)26-3/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyXMUROSDMMJSVAB-UHFFFAOYSA-N
XLogP3.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-butan-2-yl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 42427383
methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate
CID 109044159
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
N-butan-2-yl-4-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 17201290
N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dichlorobenzamide
CID 17201359
methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate
CID 17201246
methyl 4-(1-hydroxypropan-2-ylcarbamoyl)benzoate
CID 78857241
N-[(2R)-butan-2-yl]-4-(phenylcarbamoylamino)benzamide
CID 42427532
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]pentanediamide
CID 17201639
N-[(2R)-butan-2-yl]-4-(2,2-dimethylpropanoylamino)benzamide
CID 42427493
N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17201208
N-butan-2-yl-4-(5-methoxypentanoylamino)benzamide
CID 126801750

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate (CID 17201378) is methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate is CCC(C)NC(=O)c1ccc(NC(=O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate?
The InChIKey is XMUROSDMMJSVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-13(2)21-18(23)15-9-11-17(12-10-15)22-19(24)14-5-7-16(8-6-14)20(25)26-3/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate?
methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate has a molecular weight of 354.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 17201378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).