3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H38N4O2 — CID 159660312

IUPAC3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESNc1ccccc1NC1CC2CCC(C1)N2C(=O)OCCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H38N4O2/c32-29-14-7-8-15-30(29)33-26-20-27-16-17-28(21-26)35(27)31(36)37-19-9-18-34(22-24-10-3-1-4-11-24)23-25-12-5-2-6-13-25/h1-8,10-15,26-28,33H,9,16-23,32H2
InChIKeyMSSGJDDKSKZCQV-UHFFFAOYSA-N
MW498.67 g/mol
LogP5.91
Rot. Bonds10

About 3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate

3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 159660312) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID159660312
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC Name3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESNc1ccccc1NC1CC2CCC(C1)N2C(=O)OCCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H38N4O2/c32-29-14-7-8-15-30(29)33-26-20-27-16-17-28(21-26)35(27)31(36)37-19-9-18-34(22-24-10-3-1-4-11-24)23-25-12-5-2-6-13-25/h1-8,10-15,26-28,33H,9,16-23,32H2
InChIKeyMSSGJDDKSKZCQV-UHFFFAOYSA-N
XLogP5.91
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate
CID 150345102
(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 67082166
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate
CID 25192544
methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 59450971
[(1R,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 59451242
2-N-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)benzene-1,2-diamine
CID 66819280
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232453
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
2-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
CID 53302987
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 159660312) is 3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate is Nc1ccccc1NC1CC2CCC(C1)N2C(=O)OCCCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MSSGJDDKSKZCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2/c32-29-14-7-8-15-30(29)33-26-20-27-16-17-28(21-26)35(27)31(36)37-19-9-18-34(22-24-10-3-1-4-11-24)23-25-12-5-2-6-13-25/h1-8,10-15,26-28,33H,9,16-23,32H2.
What are the key properties of 3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 498.67 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 159660312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).