[benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate

C27H30N4O3 — CID 18918240

IUPAC[benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate
SMILESCC(CN1CCN(c2ccncc2)CC1)C(=O)ON(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C27H30N4O3/c1-22(20-29-16-18-30(19-17-29)25-12-14-28-15-13-25)27(33)34-31(21-23-8-4-2-5-9-23)26(32)24-10-6-3-7-11-24/h2-15,22H,16-21H2,1H3
InChIKeyOKXMLWLEJZJHJM-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.64
Rot. Bonds7

About [benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate

[benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate (PubChem CID 18918240) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is [benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Name[benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate
PubChem CID18918240
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name[benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate
SMILESCC(CN1CCN(c2ccncc2)CC1)C(=O)ON(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C27H30N4O3/c1-22(20-29-16-18-30(19-17-29)25-12-14-28-15-13-25)27(33)34-31(21-23-8-4-2-5-9-23)26(32)24-10-6-3-7-11-24/h2-15,22H,16-21H2,1H3
InChIKeyOKXMLWLEJZJHJM-UHFFFAOYSA-N
XLogP3.64
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate?
The IUPAC name of [benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate (CID 18918240) is [benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate.
What is the SMILES notation for [benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate?
The canonical SMILES for [benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate is CC(CN1CCN(c2ccncc2)CC1)C(=O)ON(Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of [benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate?
The InChIKey is OKXMLWLEJZJHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-22(20-29-16-18-30(19-17-29)25-12-14-28-15-13-25)27(33)34-31(21-23-8-4-2-5-9-23)26(32)24-10-6-3-7-11-24/h2-15,22H,16-21H2,1H3.
What are the key properties of [benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate?
[benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate has a molecular weight of 458.56 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [benzoyl(benzyl)amino] 2-methyl-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate is sourced from PubChem (CID 18918240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).