tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate

C23H31N3O3 — CID 90374985

IUPACtert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate
SMILESCN(CCCN(Cc1cc(C=O)ccn1)C(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C23H31N3O3/c1-23(2,3)29-22(28)26(17-21-15-20(18-27)11-12-24-21)14-8-13-25(4)16-19-9-6-5-7-10-19/h5-7,9-12,15,18H,8,13-14,16-17H2,1-4H3
InChIKeyIEKJYZJEGGAZDN-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.15
Rot. Bonds9

About tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate

tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate (PubChem CID 90374985) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate
PubChem CID90374985
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nametert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate
SMILESCN(CCCN(Cc1cc(C=O)ccn1)C(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C23H31N3O3/c1-23(2,3)29-22(28)26(17-21-15-20(18-27)11-12-24-21)14-8-13-25(4)16-19-9-6-5-7-10-19/h5-7,9-12,15,18H,8,13-14,16-17H2,1-4H3
InChIKeyIEKJYZJEGGAZDN-UHFFFAOYSA-N
XLogP4.15
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate (CID 90374985) is tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate is CN(CCCN(Cc1cc(C=O)ccn1)C(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate?
The InChIKey is IEKJYZJEGGAZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-23(2,3)29-22(28)26(17-21-15-20(18-27)11-12-24-21)14-8-13-25(4)16-19-9-6-5-7-10-19/h5-7,9-12,15,18H,8,13-14,16-17H2,1-4H3.
What are the key properties of tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate?
tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate has a molecular weight of 397.52 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate is sourced from PubChem (CID 90374985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).