methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate

C20H22N2O4 — CID 109044159

IUPACmethyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate
SMILESCCC(C)NC(=O)c1ccc(C(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C20H22N2O4/c1-4-13(2)21-18(23)14-8-10-15(11-9-14)19(24)22-17-7-5-6-16(12-17)20(25)26-3/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyNECQPXHUMYXEOV-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.25
Rot. Bonds6

About methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate

methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate (PubChem CID 109044159) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate
PubChem CID109044159
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate
SMILESCCC(C)NC(=O)c1ccc(C(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C20H22N2O4/c1-4-13(2)21-18(23)14-8-10-15(11-9-14)19(24)22-17-7-5-6-16(12-17)20(25)26-3/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyNECQPXHUMYXEOV-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

1-N-(3-acetylphenyl)-4-N-butan-2-ylbenzene-1,4-dicarboxamide
CID 109044154
N-[(2S)-butan-2-yl]-3-[(4-methylbenzoyl)amino]benzamide
CID 42427411
methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17201378
1-N-(3-acetamidophenyl)-4-N-butan-2-ylbenzene-1,4-dicarboxamide
CID 109044156
N-[3-[[(2R)-butan-2-yl]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 42427639
N-[(2R)-butan-2-yl]-3-[(3-chlorobenzoyl)amino]benzamide
CID 42427435
methyl 3-[[5-(butan-2-ylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109152090
N-[3-(butan-2-ylcarbamoyl)phenyl]-3,5-dichlorobenzamide
CID 17198935
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
3-N-(3-acetylphenyl)-5-N-butan-2-ylpyridine-3,5-dicarboxamide
CID 109102422
methyl 4-[[3-(ethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17230817
methyl 3-[[5-(butan-2-ylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181726

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate (CID 109044159) is methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate is CCC(C)NC(=O)c1ccc(C(=O)Nc2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate?
The InChIKey is NECQPXHUMYXEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-13(2)21-18(23)14-8-10-15(11-9-14)19(24)22-17-7-5-6-16(12-17)20(25)26-3/h5-13H,4H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate?
methyl 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]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 3-[[4-(butan-2-ylcarbamoyl)benzoyl]amino]benzoate is sourced from PubChem (CID 109044159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).