tert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate

C22H37N3O3 — CID 143378590

IUPACtert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCNCC1=CCC=C(CN)C=C1)C1CCOCC1
InChIInChI=1S/C22H37N3O3/c1-22(2,3)28-21(26)25(20-10-14-27-15-11-20)13-5-12-24-17-19-7-4-6-18(16-23)8-9-19/h6-9,20,24H,4-5,10-17,23H2,1-3H3
InChIKeyVVTQQGFSZHKQAC-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.15
Rot. Bonds8

About tert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate

tert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate (PubChem CID 143378590) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate
PubChem CID143378590
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Nametert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCNCC1=CCC=C(CN)C=C1)C1CCOCC1
InChIInChI=1S/C22H37N3O3/c1-22(2,3)28-21(26)25(20-10-14-27-15-11-20)13-5-12-24-17-19-7-4-6-18(16-23)8-9-19/h6-9,20,24H,4-5,10-17,23H2,1-3H3
InChIKeyVVTQQGFSZHKQAC-UHFFFAOYSA-N
XLogP3.15
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.15
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 N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate?
The IUPAC name of tert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate (CID 143378590) is tert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate is CC(C)(C)OC(=O)N(CCCNCC1=CCC=C(CN)C=C1)C1CCOCC1.
What is the InChIKey of tert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate?
The InChIKey is VVTQQGFSZHKQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-22(2,3)28-21(26)25(20-10-14-27-15-11-20)13-5-12-24-17-19-7-4-6-18(16-23)8-9-19/h6-9,20,24H,4-5,10-17,23H2,1-3H3.
What are the key properties of tert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate?
tert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate has a molecular weight of 391.56 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate is sourced from PubChem (CID 143378590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).