4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine

C19H20N4O3 — CID 66976692

IUPAC4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine
SMILESCc1nc2c([N+](=O)[O-])cc(N3CCOCC3)cc2n1Cc1ccccc1
InChIInChI=1S/C19H20N4O3/c1-14-20-19-17(22(14)13-15-5-3-2-4-6-15)11-16(12-18(19)23(24)25)21-7-9-26-10-8-21/h2-6,11-12H,7-10,13H2,1H3
InChIKeyMZZBXDUUKPFKTO-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.14
Rot. Bonds4

About 4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine

4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine (PubChem CID 66976692) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine.

Molecular Properties

Compound Name4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine
PubChem CID66976692
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine
SMILESCc1nc2c([N+](=O)[O-])cc(N3CCOCC3)cc2n1Cc1ccccc1
InChIInChI=1S/C19H20N4O3/c1-14-20-19-17(22(14)13-15-5-3-2-4-6-15)11-16(12-18(19)23(24)25)21-7-9-26-10-8-21/h2-6,11-12H,7-10,13H2,1H3
InChIKeyMZZBXDUUKPFKTO-UHFFFAOYSA-N
XLogP3.14
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine?
The IUPAC name of 4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine (CID 66976692) is 4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine.
What is the SMILES notation for 4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine?
The canonical SMILES for 4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine is Cc1nc2c([N+](=O)[O-])cc(N3CCOCC3)cc2n1Cc1ccccc1.
What is the InChIKey of 4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine?
The InChIKey is MZZBXDUUKPFKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-14-20-19-17(22(14)13-15-5-3-2-4-6-15)11-16(12-18(19)23(24)25)21-7-9-26-10-8-21/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine?
4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine has a molecular weight of 352.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine is sourced from PubChem (CID 66976692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).