N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline

C18H20N4O3 — CID 133443453

IUPACN-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCc2nc3cccc(C)c3n2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O3/c1-4-25-16-10-13(8-9-15(16)22(23)24)19-11-17-20-14-7-5-6-12(2)18(14)21(17)3/h5-10,19H,4,11H2,1-3H3
InChIKeyMPWZVKXSBSJVNC-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.80
Rot. Bonds6

About N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline

N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline (PubChem CID 133443453) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline
PubChem CID133443453
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC NameN-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCc2nc3cccc(C)c3n2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O3/c1-4-25-16-10-13(8-9-15(16)22(23)24)19-11-17-20-14-7-5-6-12(2)18(14)21(17)3/h5-10,19H,4,11H2,1-3H3
InChIKeyMPWZVKXSBSJVNC-UHFFFAOYSA-N
XLogP3.80
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
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 N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline?
The IUPAC name of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline (CID 133443453) is N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline.
What is the SMILES notation for N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline?
The canonical SMILES for N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline is CCOc1cc(NCc2nc3cccc(C)c3n2C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline?
The InChIKey is MPWZVKXSBSJVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-4-25-16-10-13(8-9-15(16)22(23)24)19-11-17-20-14-7-5-6-12(2)18(14)21(17)3/h5-10,19H,4,11H2,1-3H3.
What are the key properties of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline?
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline has a molecular weight of 340.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline is sourced from PubChem (CID 133443453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).