2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

C35H42N4O4 — CID 68770604

IUPAC2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(COC(=O)N1CCC(n2c(=O)n(C(=O)C(C)(C)C)c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H42N4O4/c1-26(37(23-27-13-7-5-8-14-27)24-28-15-9-6-10-16-28)25-43-34(42)36-21-19-29(20-22-36)38-30-17-11-12-18-31(30)39(33(38)41)32(40)35(2,3)4/h5-18,26,29H,19-25H2,1-4H3
InChIKeyAXHVNJXYTVSJGH-UHFFFAOYSA-N
MW582.75 g/mol
LogP6.35
Rot. Bonds8

About 2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 68770604) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID68770604
Molecular FormulaC35H42N4O4
Molecular Weight582.75 g/mol
Exact Mass582.32
IUPAC Name2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(COC(=O)N1CCC(n2c(=O)n(C(=O)C(C)(C)C)c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H42N4O4/c1-26(37(23-27-13-7-5-8-14-27)24-28-15-9-6-10-16-28)25-43-34(42)36-21-19-29(20-22-36)38-30-17-11-12-18-31(30)39(33(38)41)32(40)35(2,3)4/h5-18,26,29H,19-25H2,1-4H3
InChIKeyAXHVNJXYTVSJGH-UHFFFAOYSA-N
XLogP6.35
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
CID 25191964
[(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane
CID 159746048
[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate
CID 25192679
[(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 87567835
[(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)propyl 4-oxoazepane-1-carboxylate
CID 67178545
[(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane
CID 160559419
[2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 91290341
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

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of 2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (CID 68770604) is 2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is CC(COC(=O)N1CCC(n2c(=O)n(C(=O)C(C)(C)C)c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AXHVNJXYTVSJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O4/c1-26(37(23-27-13-7-5-8-14-27)24-28-15-9-6-10-16-28)25-43-34(42)36-21-19-29(20-22-36)38-30-17-11-12-18-31(30)39(33(38)41)32(40)35(2,3)4/h5-18,26,29H,19-25H2,1-4H3.
What are the key properties of 2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 582.75 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 68770604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).