tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate

C25H33N3O2 — CID 10692785

IUPACtert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCN(CCCC#N)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H33N3O2/c1-25(2,3)30-24(29)27-23(22-14-8-5-9-15-22)16-19-28(18-11-10-17-26)20-21-12-6-4-7-13-21/h4-9,12-15,23H,10-11,16,18-20H2,1-3H3,(H,27,29)
InChIKeyZNWYAFQHVABPGF-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.45
Rot. Bonds10

About tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate

tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate (PubChem CID 10692785) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate
PubChem CID10692785
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Nametert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCN(CCCC#N)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H33N3O2/c1-25(2,3)30-24(29)27-23(22-14-8-5-9-15-22)16-19-28(18-11-10-17-26)20-21-12-6-4-7-13-21/h4-9,12-15,23H,10-11,16,18-20H2,1-3H3,(H,27,29)
InChIKeyZNWYAFQHVABPGF-UHFFFAOYSA-N
XLogP5.45
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate (CID 10692785) is tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate is CC(C)(C)OC(=O)NC(CCN(CCCC#N)Cc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate?
The InChIKey is ZNWYAFQHVABPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-25(2,3)30-24(29)27-23(22-14-8-5-9-15-22)16-19-28(18-11-10-17-26)20-21-12-6-4-7-13-21/h4-9,12-15,23H,10-11,16,18-20H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate?
tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate has a molecular weight of 407.56 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate is sourced from PubChem (CID 10692785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).