tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate

C28H39N3O2 — CID 10917346

IUPACtert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCNCCCCN)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C28H39N3O2/c1-28(2,3)33-27(32)31(19-11-10-18-30-17-9-8-16-29)21-26-24-14-6-4-12-22(24)20-23-13-5-7-15-25(23)26/h4-7,12-15,20,30H,8-11,16-19,21,29H2,1-3H3
InChIKeyYZDHWOZQHSGUOZ-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.84
Rot. Bonds11

About tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate

tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate (PubChem CID 10917346) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate
PubChem CID10917346
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Nametert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCNCCCCN)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C28H39N3O2/c1-28(2,3)33-27(32)31(19-11-10-18-30-17-9-8-16-29)21-26-24-14-6-4-12-22(24)20-23-13-5-7-15-25(23)26/h4-7,12-15,20,30H,8-11,16-19,21,29H2,1-3H3
InChIKeyYZDHWOZQHSGUOZ-UHFFFAOYSA-N
XLogP5.84
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate (CID 10917346) is tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate is CC(C)(C)OC(=O)N(CCCCNCCCCN)Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate?
The InChIKey is YZDHWOZQHSGUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-28(2,3)33-27(32)31(19-11-10-18-30-17-9-8-16-29)21-26-24-14-6-4-12-22(24)20-23-13-5-7-15-25(23)26/h4-7,12-15,20,30H,8-11,16-19,21,29H2,1-3H3.
What are the key properties of tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate?
tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate has a molecular weight of 449.64 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate is sourced from PubChem (CID 10917346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).