2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C30H33N5O5 — CID 59547690

IUPAC2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(COC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H33N5O5/c1-22(33(19-23-7-3-2-4-8-23)20-24-11-13-26(14-12-24)35(38)39)21-40-30(37)32-17-15-25(16-18-32)34-28-10-6-5-9-27(28)31-29(34)36/h2-14,22,25H,15-21H2,1H3,(H,31,36)
InChIKeyMCXSSRJQWMLAPY-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.10
Rot. Bonds9

About 2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 59547690) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID59547690
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Name2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(COC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H33N5O5/c1-22(33(19-23-7-3-2-4-8-23)20-24-11-13-26(14-12-24)35(38)39)21-40-30(37)32-17-15-25(16-18-32)34-28-10-6-5-9-27(28)31-29(34)36/h2-14,22,25H,15-21H2,1H3,(H,31,36)
InChIKeyMCXSSRJQWMLAPY-UHFFFAOYSA-N
XLogP5.10
TPSA113.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of 2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 59547690) is 2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for 2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for 2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is CC(COC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is MCXSSRJQWMLAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-22(33(19-23-7-3-2-4-8-23)20-24-11-13-26(14-12-24)35(38)39)21-40-30(37)32-17-15-25(16-18-32)34-28-10-6-5-9-27(28)31-29(34)36/h2-14,22,25H,15-21H2,1H3,(H,31,36).
What are the key properties of 2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 543.62 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59547690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).