3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate

C30H38N4O2 — CID 150345102

IUPAC3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate
SMILESNc1ccccc1NC1CCCN(C(=O)OCCCN(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C30H38N4O2/c31-28-16-7-8-17-29(28)32-27-15-9-20-34(21-18-27)30(35)36-22-10-19-33(23-25-11-3-1-4-12-25)24-26-13-5-2-6-14-26/h1-8,11-14,16-17,27,32H,9-10,15,18-24,31H2
InChIKeyGSNIZUJXMRNTTD-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.76
Rot. Bonds10

About 3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate

3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate (PubChem CID 150345102) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate.

Molecular Properties

Compound Name3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate
PubChem CID150345102
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate
SMILESNc1ccccc1NC1CCCN(C(=O)OCCCN(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C30H38N4O2/c31-28-16-7-8-17-29(28)32-27-15-9-20-34(21-18-27)30(35)36-22-10-19-33(23-25-11-3-1-4-12-25)24-26-13-5-2-6-14-26/h1-8,11-14,16-17,27,32H,9-10,15,18-24,31H2
InChIKeyGSNIZUJXMRNTTD-UHFFFAOYSA-N
XLogP5.76
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(dibenzylamino)propyl 3-(2-aminoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159660312
2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate
CID 67177559
[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate
CID 25192544
3-[benzyl-[(4-chlorophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67177534
ethyl 4-(2-ethoxyanilino)piperidine-1-carboxylate
CID 43758190
benzyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]azepane-1-carboxylate
CID 57463511
ethyl 4-[[2-[benzyl(ethyl)amino]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 108998968
2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine
CID 68771029
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate
CID 110811707
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
ethyl 4-(2-benzoylanilino)piperidine-1-carboxylate
CID 13450696

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate?
The IUPAC name of 3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate (CID 150345102) is 3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate.
What is the SMILES notation for 3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate?
The canonical SMILES for 3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate is Nc1ccccc1NC1CCCN(C(=O)OCCCN(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of 3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate?
The InChIKey is GSNIZUJXMRNTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c31-28-16-7-8-17-29(28)32-27-15-9-20-34(21-18-27)30(35)36-22-10-19-33(23-25-11-3-1-4-12-25)24-26-13-5-2-6-14-26/h1-8,11-14,16-17,27,32H,9-10,15,18-24,31H2.
What are the key properties of 3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate?
3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate has a molecular weight of 486.66 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate is sourced from PubChem (CID 150345102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).