[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate

C29H36N4O2 — CID 25192544

IUPAC[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate
SMILESC[C@@H](COC(=O)N1CCC(Nc2ccccc2N)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H36N4O2/c1-23(33(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25)22-35-29(34)32-18-16-26(17-19-32)31-28-15-9-8-14-27(28)30/h2-15,23,26,31H,16-22,30H2,1H3/t23-/m0/s1
InChIKeyBASIXXKWODXZHH-QHCPKHFHSA-N
MW472.63 g/mol
LogP5.37
Rot. Bonds9

About [(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate

[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate (PubChem CID 25192544) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate
PubChem CID25192544
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate
SMILESC[C@@H](COC(=O)N1CCC(Nc2ccccc2N)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H36N4O2/c1-23(33(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25)22-35-29(34)32-18-16-26(17-19-32)31-28-15-9-8-14-27(28)30/h2-15,23,26,31H,16-22,30H2,1H3/t23-/m0/s1
InChIKeyBASIXXKWODXZHH-QHCPKHFHSA-N
XLogP5.37
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.37
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

2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate
CID 67177559
2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine
CID 68771029
3-(dibenzylamino)propyl 4-(2-aminoanilino)azepane-1-carboxylate
CID 150345102
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
2-(dibenzylamino)propyl 4-oxoazepane-1-carboxylate
CID 67178545
ethyl 4-(2-benzoylanilino)piperidine-1-carboxylate
CID 13450696
[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate
CID 25192679
[(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane
CID 160559419

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate?
The IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate (CID 25192544) is [(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate.
What is the SMILES notation for [(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate?
The canonical SMILES for [(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate is C[C@@H](COC(=O)N1CCC(Nc2ccccc2N)CC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate?
The InChIKey is BASIXXKWODXZHH-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-23(33(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25)22-35-29(34)32-18-16-26(17-19-32)31-28-15-9-8-14-27(28)30/h2-15,23,26,31H,16-22,30H2,1H3/t23-/m0/s1.
What are the key properties of [(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate?
[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate is sourced from PubChem (CID 25192544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).