N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine

C17H28N4O3 — CID 95770305

IUPACN-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine
SMILESCCOCCCN1CC[C@@H](Nc2ncc([N+](=O)[O-])cc2C)[C@H](C)C1
InChIInChI=1S/C17H28N4O3/c1-4-24-9-5-7-20-8-6-16(14(3)12-20)19-17-13(2)10-15(11-18-17)21(22)23/h10-11,14,16H,4-9,12H2,1-3H3,(H,18,19)/t14-,16-/m1/s1
InChIKeyAYFLDVMVFUWDAK-GDBMZVCRSA-N
MW336.44 g/mol
LogP2.85
Rot. Bonds8

About N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine

N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine (PubChem CID 95770305) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine
PubChem CID95770305
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC NameN-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine
SMILESCCOCCCN1CC[C@@H](Nc2ncc([N+](=O)[O-])cc2C)[C@H](C)C1
InChIInChI=1S/C17H28N4O3/c1-4-24-9-5-7-20-8-6-16(14(3)12-20)19-17-13(2)10-15(11-18-17)21(22)23/h10-11,14,16H,4-9,12H2,1-3H3,(H,18,19)/t14-,16-/m1/s1
InChIKeyAYFLDVMVFUWDAK-GDBMZVCRSA-N
XLogP2.85
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine (CID 95770305) is N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine is CCOCCCN1CC[C@@H](Nc2ncc([N+](=O)[O-])cc2C)[C@H](C)C1.
What is the InChIKey of N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine?
The InChIKey is AYFLDVMVFUWDAK-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-4-24-9-5-7-20-8-6-16(14(3)12-20)19-17-13(2)10-15(11-18-17)21(22)23/h10-11,14,16H,4-9,12H2,1-3H3,(H,18,19)/t14-,16-/m1/s1.
What are the key properties of N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine?
N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine has a molecular weight of 336.44 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 95770305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).