dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate

C22H24N2O7 — CID 56580203

IUPACdimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)CCNC(=O)N(C)Cc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C22H24N2O7/c1-24(14-15-7-5-4-6-8-15)22(28)23-10-9-19(25)31-18-12-16(20(26)29-2)11-17(13-18)21(27)30-3/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,28)
InChIKeySKZAEIDKHDJYSF-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.40
Rot. Bonds8

About dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate

dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate (PubChem CID 56580203) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate
PubChem CID56580203
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Namedimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)CCNC(=O)N(C)Cc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C22H24N2O7/c1-24(14-15-7-5-4-6-8-15)22(28)23-10-9-19(25)31-18-12-16(20(26)29-2)11-17(13-18)21(27)30-3/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,28)
InChIKeySKZAEIDKHDJYSF-UHFFFAOYSA-N
XLogP2.40
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[3-[(4-chlorobenzoyl)amino]propanoyloxy]benzene-1,3-dicarboxylate
CID 26683660
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
1-benzyl-1-methyl-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874551
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 56540431
1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 16573334
1-benzyl-1-methyl-3-(phenoxymethyl)urea
CID 108888867
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
1-benzyl-3-[2-(3-bromophenoxy)ethyl]-1-methylurea
CID 112971158
methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate
CID 56513173
methyl 4-[[methyl(2-pyridin-2-ylethylcarbamoyl)amino]methyl]benzoate
CID 86812578

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate (CID 56580203) is dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)CCNC(=O)N(C)Cc2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate?
The InChIKey is SKZAEIDKHDJYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-24(14-15-7-5-4-6-8-15)22(28)23-10-9-19(25)31-18-12-16(20(26)29-2)11-17(13-18)21(27)30-3/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,28).
What are the key properties of dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate?
dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate has a molecular weight of 428.44 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-[[benzyl(methyl)carbamoyl]amino]propanoyloxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 56580203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).