2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C21H19N3O4 — CID 53371971

IUPAC2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCN(Cc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O)CC1OCCO1
InChIInChI=1S/C21H19N3O4/c1-24(11-17-27-8-9-28-17)10-16-22-15-7-6-14-18(19(15)23-16)21(26)13-5-3-2-4-12(13)20(14)25/h2-7,17H,8-11H2,1H3,(H,22,23)
InChIKeyLDAIYJAQURWPPF-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.14
Rot. Bonds4

About 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 53371971) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID53371971
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCN(Cc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O)CC1OCCO1
InChIInChI=1S/C21H19N3O4/c1-24(11-17-27-8-9-28-17)10-16-22-15-7-6-14-18(19(15)23-16)21(26)13-5-3-2-4-12(13)20(14)25/h2-7,17H,8-11H2,1H3,(H,22,23)
InChIKeyLDAIYJAQURWPPF-UHFFFAOYSA-N
XLogP2.14
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 53371971) is 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is CN(Cc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O)CC1OCCO1.
What is the InChIKey of 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is LDAIYJAQURWPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-24(11-17-27-8-9-28-17)10-16-22-15-7-6-14-18(19(15)23-16)21(26)13-5-3-2-4-12(13)20(14)25/h2-7,17H,8-11H2,1H3,(H,22,23).
What are the key properties of 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 377.40 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 53371971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).