[(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C30H34N4O3 — CID 25192945

IUPAC[(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESC[C@@H](COC(=O)N1CCCC(n2c(=O)[nH]c3ccccc32)C1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H34N4O3/c1-23(33(19-24-11-4-2-5-12-24)20-25-13-6-3-7-14-25)22-37-30(36)32-18-10-15-26(21-32)34-28-17-9-8-16-27(28)31-29(34)35/h2-9,11-14,16-17,23,26H,10,15,18-22H2,1H3,(H,31,35)/t23-,26?/m0/s1
InChIKeyAKDXJDNPAIIAEA-ZZHFZYNASA-N
MW498.63 g/mol
LogP5.19
Rot. Bonds8

About [(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

[(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 25192945) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID25192945
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name[(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESC[C@@H](COC(=O)N1CCCC(n2c(=O)[nH]c3ccccc32)C1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H34N4O3/c1-23(33(19-24-11-4-2-5-12-24)20-25-13-6-3-7-14-25)22-37-30(36)32-18-10-15-26(21-32)34-28-17-9-8-16-27(28)31-29(34)35/h2-9,11-14,16-17,23,26H,10,15,18-22H2,1H3,(H,31,35)/t23-,26?/m0/s1
InChIKeyAKDXJDNPAIIAEA-ZZHFZYNASA-N
XLogP5.19
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67178410
2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59547690
[(2S)-2-[benzyl-[(3-chlorophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride
CID 67179804
[2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67177904
[(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59547671
tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 67182111
ethyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24969821
[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67178269
[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
CID 25191964
[2-(dibenzylamino)-2-methylpropyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59547652
2,2-difluoroethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 172967860

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of [(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 25192945) is [(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is C[C@@H](COC(=O)N1CCCC(n2c(=O)[nH]c3ccccc32)C1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is AKDXJDNPAIIAEA-ZZHFZYNASA-N. The full InChI is InChI=1S/C30H34N4O3/c1-23(33(19-24-11-4-2-5-12-24)20-25-13-6-3-7-14-25)22-37-30(36)32-18-10-15-26(21-32)34-28-17-9-8-16-27(28)31-29(34)35/h2-9,11-14,16-17,23,26H,10,15,18-22H2,1H3,(H,31,35)/t23-,26?/m0/s1.
What are the key properties of [(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
[(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 25192945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).