tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate

C25H36N2O3 — CID 139720837

IUPACtert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate
SMILESCC(C)(C)OC(=O)C(CNCCCO)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H36N2O3/c1-25(2,3)30-24(29)23(17-26-15-10-16-28)20-27(18-21-11-6-4-7-12-21)19-22-13-8-5-9-14-22/h4-9,11-14,23,26,28H,10,15-20H2,1-3H3
InChIKeyCWWPHVUBKVVUPX-UHFFFAOYSA-N
MW412.57 g/mol
LogP3.62
Rot. Bonds12

About tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate

tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate (PubChem CID 139720837) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate
PubChem CID139720837
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Nametert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate
SMILESCC(C)(C)OC(=O)C(CNCCCO)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H36N2O3/c1-25(2,3)30-24(29)23(17-26-15-10-16-28)20-27(18-21-11-6-4-7-12-21)19-22-13-8-5-9-14-22/h4-9,11-14,23,26,28H,10,15-20H2,1-3H3
InChIKeyCWWPHVUBKVVUPX-UHFFFAOYSA-N
XLogP3.62
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate?
The IUPAC name of tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate (CID 139720837) is tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate.
What is the SMILES notation for tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate?
The canonical SMILES for tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate is CC(C)(C)OC(=O)C(CNCCCO)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate?
The InChIKey is CWWPHVUBKVVUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-25(2,3)30-24(29)23(17-26-15-10-16-28)20-27(18-21-11-6-4-7-12-21)19-22-13-8-5-9-14-22/h4-9,11-14,23,26,28H,10,15-20H2,1-3H3.
What are the key properties of tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate?
tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate has a molecular weight of 412.57 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(dibenzylamino)methyl]-3-(3-hydroxypropylamino)propanoate is sourced from PubChem (CID 139720837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).