methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate

C24H29N3O4 — CID 55513167

IUPACmethyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C24H29N3O4/c1-31-22(28)14-16-26(17-19-9-4-2-5-10-19)23(29)20-11-8-15-27(18-20)24(30)25-21-12-6-3-7-13-21/h2-7,9-10,12-13,20H,8,11,14-18H2,1H3,(H,25,30)
InChIKeyDYFXODYCECKLEC-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.52
Rot. Bonds7

About methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate

methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate (PubChem CID 55513167) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
PubChem CID55513167
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namemethyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C24H29N3O4/c1-31-22(28)14-16-26(17-19-9-4-2-5-10-19)23(29)20-11-8-15-27(18-20)24(30)25-21-12-6-3-7-13-21/h2-7,9-10,12-13,20H,8,11,14-18H2,1H3,(H,25,30)
InChIKeyDYFXODYCECKLEC-UHFFFAOYSA-N
XLogP3.52
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate (CID 55513167) is methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)C1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate?
The InChIKey is DYFXODYCECKLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-31-22(28)14-16-26(17-19-9-4-2-5-10-19)23(29)20-11-8-15-27(18-20)24(30)25-21-12-6-3-7-13-21/h2-7,9-10,12-13,20H,8,11,14-18H2,1H3,(H,25,30).
What are the key properties of methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate?
methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate has a molecular weight of 423.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 55513167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).