4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide

C18H19N3O4 — CID 97330814

IUPAC4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CN[C@]2(CO)CCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c19-17(23)13-5-6-14(16(9-13)21(24)25)10-20-18(11-22)8-7-12-3-1-2-4-15(12)18/h1-6,9,20,22H,7-8,10-11H2,(H2,19,23)/t18-/m0/s1
InChIKeyOFLLHXCRIHDBEZ-SFHVURJKSA-N
MW341.37 g/mol
LogP1.62
Rot. Bonds6

About 4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide

4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide (PubChem CID 97330814) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide
PubChem CID97330814
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CN[C@]2(CO)CCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c19-17(23)13-5-6-14(16(9-13)21(24)25)10-20-18(11-22)8-7-12-3-1-2-4-15(12)18/h1-6,9,20,22H,7-8,10-11H2,(H2,19,23)/t18-/m0/s1
InChIKeyOFLLHXCRIHDBEZ-SFHVURJKSA-N
XLogP1.62
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide (CID 97330814) is 4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide is NC(=O)c1ccc(CN[C@]2(CO)CCc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide?
The InChIKey is OFLLHXCRIHDBEZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19N3O4/c19-17(23)13-5-6-14(16(9-13)21(24)25)10-20-18(11-22)8-7-12-3-1-2-4-15(12)18/h1-6,9,20,22H,7-8,10-11H2,(H2,19,23)/t18-/m0/s1.
What are the key properties of 4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide?
4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide has a molecular weight of 341.37 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 97330814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).