1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one

C25H24N4O4 — CID 3094159

IUPAC1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one
SMILESO=c1n(Cc2ccccc2)c2cc(N3CCOCC3)c([N+](=O)[O-])cc2n1Cc1ccccc1
InChIInChI=1S/C25H24N4O4/c30-25-27(17-19-7-3-1-4-8-19)22-15-21(26-11-13-33-14-12-26)24(29(31)32)16-23(22)28(25)18-20-9-5-2-6-10-20/h1-10,15-16H,11-14,17-18H2
InChIKeyYKMMKMMYJFUVBW-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.64
Rot. Bonds6

About 1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one

1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one (PubChem CID 3094159) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one
PubChem CID3094159
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one
SMILESO=c1n(Cc2ccccc2)c2cc(N3CCOCC3)c([N+](=O)[O-])cc2n1Cc1ccccc1
InChIInChI=1S/C25H24N4O4/c30-25-27(17-19-7-3-1-4-8-19)22-15-21(26-11-13-33-14-12-26)24(29(31)32)16-23(22)28(25)18-20-9-5-2-6-10-20/h1-10,15-16H,11-14,17-18H2
InChIKeyYKMMKMMYJFUVBW-UHFFFAOYSA-N
XLogP3.64
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
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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Related Compounds

4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine
CID 66976692
1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one
CID 2853723
3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride
CID 10185910
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
CID 2957371
5-morpholin-4-yl-2,4-dinitrobenzoic acid
CID 141481199
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
CID 46374605
4-(3-benzyl-4-nitrophenyl)morpholine
CID 58425611
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
4-morpholin-4-yl-3-nitro-N-phenylmethoxybenzamide
CID 18139156
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one?
The IUPAC name of 1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one (CID 3094159) is 1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one?
The canonical SMILES for 1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one is O=c1n(Cc2ccccc2)c2cc(N3CCOCC3)c([N+](=O)[O-])cc2n1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one?
The InChIKey is YKMMKMMYJFUVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c30-25-27(17-19-7-3-1-4-8-19)22-15-21(26-11-13-33-14-12-26)24(29(31)32)16-23(22)28(25)18-20-9-5-2-6-10-20/h1-10,15-16H,11-14,17-18H2.
What are the key properties of 1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one?
1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one has a molecular weight of 444.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 3094159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).