methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate

C29H33N3O4 — CID 11005432

IUPACmethyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)c(NC(=O)Nc2cccc(OC)c2)c1
InChIInChI=1S/C29H33N3O4/c1-35-26-10-6-9-25(19-26)30-29(34)31-27-18-23(28(33)36-2)11-12-24(27)20-32-15-13-22(14-16-32)17-21-7-4-3-5-8-21/h3-12,18-19,22H,13-17,20H2,1-2H3,(H2,30,31,34)
InChIKeyMICNQVZTKFBIMO-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.58
Rot. Bonds8

About methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate

methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate (PubChem CID 11005432) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate
PubChem CID11005432
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Namemethyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)c(NC(=O)Nc2cccc(OC)c2)c1
InChIInChI=1S/C29H33N3O4/c1-35-26-10-6-9-25(19-26)30-29(34)31-27-18-23(28(33)36-2)11-12-24(27)20-32-15-13-22(14-16-32)17-21-7-4-3-5-8-21/h3-12,18-19,22H,13-17,20H2,1-2H3,(H2,30,31,34)
InChIKeyMICNQVZTKFBIMO-UHFFFAOYSA-N
XLogP5.58
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate?
The IUPAC name of methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate (CID 11005432) is methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate is COC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)c(NC(=O)Nc2cccc(OC)c2)c1.
What is the InChIKey of methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate?
The InChIKey is MICNQVZTKFBIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-35-26-10-6-9-25(19-26)30-29(34)31-27-18-23(28(33)36-2)11-12-24(27)20-32-15-13-22(14-16-32)17-21-7-4-3-5-8-21/h3-12,18-19,22H,13-17,20H2,1-2H3,(H2,30,31,34).
What are the key properties of methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate?
methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate has a molecular weight of 487.60 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 11005432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).