N-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine

C20H23N5O3 — CID 44533386

IUPACN-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
SMILESCCOc1cc(NCCCNc2ncc([N+](=O)[O-])cc2C)nc2ccccc12
InChIInChI=1S/C20H23N5O3/c1-3-28-18-12-19(24-17-8-5-4-7-16(17)18)21-9-6-10-22-20-14(2)11-15(13-23-20)25(26)27/h4-5,7-8,11-13H,3,6,9-10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyRDHJRRBBORTEMS-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.16
Rot. Bonds9

About N-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine

N-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine (PubChem CID 44533386) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
PubChem CID44533386
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC NameN-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
SMILESCCOc1cc(NCCCNc2ncc([N+](=O)[O-])cc2C)nc2ccccc12
InChIInChI=1S/C20H23N5O3/c1-3-28-18-12-19(24-17-8-5-4-7-16(17)18)21-9-6-10-22-20-14(2)11-15(13-23-20)25(26)27/h4-5,7-8,11-13H,3,6,9-10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyRDHJRRBBORTEMS-UHFFFAOYSA-N
XLogP4.16
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine?
The IUPAC name of N-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine (CID 44533386) is N-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine.
What is the SMILES notation for N-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine?
The canonical SMILES for N-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine is CCOc1cc(NCCCNc2ncc([N+](=O)[O-])cc2C)nc2ccccc12.
What is the InChIKey of N-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine?
The InChIKey is RDHJRRBBORTEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-3-28-18-12-19(24-17-8-5-4-7-16(17)18)21-9-6-10-22-20-14(2)11-15(13-23-20)25(26)27/h4-5,7-8,11-13H,3,6,9-10H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine?
N-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine has a molecular weight of 381.44 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyquinolin-2-yl)-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine is sourced from PubChem (CID 44533386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).