dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate

C24H28N2O5 — CID 92676048

IUPACdimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C24H28N2O5/c1-16-8-10-26(11-9-16)15-17-4-6-18(7-5-17)22(27)25-21-13-19(23(28)30-2)12-20(14-21)24(29)31-3/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,25,27)
InChIKeyIWARHGIALMDDGT-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.74
Rot. Bonds6

About dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 92676048) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
PubChem CID92676048
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namedimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C24H28N2O5/c1-16-8-10-26(11-9-16)15-17-4-6-18(7-5-17)22(27)25-21-13-19(23(28)30-2)12-20(14-21)24(29)31-3/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,25,27)
InChIKeyIWARHGIALMDDGT-UHFFFAOYSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-[[4-(morpholin-4-ylmethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 9045335
4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoic acid
CID 46772046
4-chloro-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 108760627
3-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 53283593
ethyl 4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
CID 92678317
N-(4-bromophenyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43919557
methyl 2-methyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
CID 43924425
N-(4-butylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 30388448
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 108737738
N-(2,5-dimethoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43920068
4-[(4-methylpiperidin-1-yl)methyl]-N-(3-prop-2-enoxyphenyl)benzamide
CID 38098647
N-(2,4-dichlorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 92646467

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate (CID 92676048) is dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is IWARHGIALMDDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-16-8-10-26(11-9-16)15-17-4-6-18(7-5-17)22(27)25-21-13-19(23(28)30-2)12-20(14-21)24(29)31-3/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,25,27).
What are the key properties of dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 92676048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).