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

C29H30N4O3 — CID 11762610

IUPACmethyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-cyanophenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)c(NC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C29H30N4O3/c1-36-28(34)24-10-11-25(20-33-14-12-22(13-15-33)16-21-6-3-2-4-7-21)27(18-24)32-29(35)31-26-9-5-8-23(17-26)19-30/h2-11,17-18,22H,12-16,20H2,1H3,(H2,31,32,35)
InChIKeyPEPOHGUSRKBTBH-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.44
Rot. Bonds7

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

methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-cyanophenyl)carbamoylamino]benzoate (PubChem CID 11762610) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-cyanophenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-cyanophenyl)carbamoylamino]benzoate
PubChem CID11762610
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Namemethyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-cyanophenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)c(NC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C29H30N4O3/c1-36-28(34)24-10-11-25(20-33-14-12-22(13-15-33)16-21-6-3-2-4-7-21)27(18-24)32-29(35)31-26-9-5-8-23(17-26)19-30/h2-11,17-18,22H,12-16,20H2,1H3,(H2,31,32,35)
InChIKeyPEPOHGUSRKBTBH-UHFFFAOYSA-N
XLogP5.44
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.44
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-cyanophenyl)carbamoylamino]benzoate?
The IUPAC name of methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-cyanophenyl)carbamoylamino]benzoate (CID 11762610) is methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-cyanophenyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-cyanophenyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-cyanophenyl)carbamoylamino]benzoate is COC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)c(NC(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-cyanophenyl)carbamoylamino]benzoate?
The InChIKey is PEPOHGUSRKBTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-36-28(34)24-10-11-25(20-33-14-12-22(13-15-33)16-21-6-3-2-4-7-21)27(18-24)32-29(35)31-26-9-5-8-23(17-26)19-30/h2-11,17-18,22H,12-16,20H2,1H3,(H2,31,32,35).
What are the key properties of methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-cyanophenyl)carbamoylamino]benzoate?
methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-cyanophenyl)carbamoylamino]benzoate has a molecular weight of 482.58 g/mol, XLogP of 5.44, 7 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-cyanophenyl)carbamoylamino]benzoate is sourced from PubChem (CID 11762610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).