methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate

C22H26N2O4 — CID 109056644

IUPACmethyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)Nc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C22H26N2O4/c1-4-12-24(13-5-2)21(26)17-9-6-8-16(14-17)20(25)23-19-11-7-10-18(15-19)22(27)28-3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,23,25)
InChIKeyPOKZLTNHXVQAAG-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.99
Rot. Bonds8

About methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate

methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate (PubChem CID 109056644) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate
PubChem CID109056644
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)Nc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C22H26N2O4/c1-4-12-24(13-5-2)21(26)17-9-6-8-16(14-17)20(25)23-19-11-7-10-18(15-19)22(27)28-3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,23,25)
InChIKeyPOKZLTNHXVQAAG-UHFFFAOYSA-N
XLogP3.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(dipropylcarbamoylamino)benzoate
CID 108990977
methyl 3-[[2-(dipropylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109090593
3-[(4-methoxybenzoyl)amino]-N,N-dipropylbenzamide
CID 26162261
1-N-(3-fluorophenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056649
1-N-(3,5-dimethylphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056605
1-N-(3-cyanophenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056658
methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17196582
methyl 3-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109053241
1-N-(4-chlorophenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056617
1-N-(3-amino-4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;hydrochloride
CID 119419491
1-N-(3-chloro-4-methylphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056621
3-benzamido-N,N-dibutylbenzamide
CID 4270775

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate (CID 109056644) is methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate is CCCN(CCC)C(=O)c1cccc(C(=O)Nc2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate?
The InChIKey is POKZLTNHXVQAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-12-24(13-5-2)21(26)17-9-6-8-16(14-17)20(25)23-19-11-7-10-18(15-19)22(27)28-3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,23,25).
What are the key properties of methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate?
methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(dipropylcarbamoyl)benzoyl]amino]benzoate is sourced from PubChem (CID 109056644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).