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

C30H38N4O2 — CID 67177559

IUPAC2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate
SMILESCC(COC(=O)N1CCC[C@H](Nc2ccccc2N)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H38N4O2/c1-24(34(21-25-11-4-2-5-12-25)22-26-13-6-3-7-14-26)23-36-30(35)33-19-10-15-27(18-20-33)32-29-17-9-8-16-28(29)31/h2-9,11-14,16-17,24,27,32H,10,15,18-23,31H2,1H3/t24?,27-/m0/s1
InChIKeyCGGPXJHVJQBIIP-WKDCXCOVSA-N
MW486.66 g/mol
LogP5.76
Rot. Bonds9

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

2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate (PubChem CID 67177559) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate.

Molecular Properties

Compound Name2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate
PubChem CID67177559
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate
SMILESCC(COC(=O)N1CCC[C@H](Nc2ccccc2N)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H38N4O2/c1-24(34(21-25-11-4-2-5-12-25)22-26-13-6-3-7-14-26)23-36-30(35)33-19-10-15-27(18-20-33)32-29-17-9-8-16-28(29)31/h2-9,11-14,16-17,24,27,32H,10,15,18-23,31H2,1H3/t24?,27-/m0/s1
InChIKeyCGGPXJHVJQBIIP-WKDCXCOVSA-N
XLogP5.76
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate
CID 25192544
3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate
CID 150345102
2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine
CID 68771029
2-(dibenzylamino)propyl 4-oxoazepane-1-carboxylate
CID 67178545
[(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane
CID 160559419
2-(dibenzylamino)propyl 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate
CID 68773282
[(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate
CID 59578131
[(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane
CID 158259646
[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
CID 25191964
2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid
CID 69141460
[(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 25192945
ethyl 4-(2-benzoylanilino)piperidine-1-carboxylate
CID 13450696

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate?
The IUPAC name of 2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate (CID 67177559) is 2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate.
What is the SMILES notation for 2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate?
The canonical SMILES for 2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate is CC(COC(=O)N1CCC[C@H](Nc2ccccc2N)CC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate?
The InChIKey is CGGPXJHVJQBIIP-WKDCXCOVSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-24(34(21-25-11-4-2-5-12-25)22-26-13-6-3-7-14-26)23-36-30(35)33-19-10-15-27(18-20-33)32-29-17-9-8-16-28(29)31/h2-9,11-14,16-17,24,27,32H,10,15,18-23,31H2,1H3/t24?,27-/m0/s1.
What are the key properties of 2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate?
2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate has a molecular weight of 486.66 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate is sourced from PubChem (CID 67177559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).