4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid

C20H29N3O4 — CID 22560685

IUPAC4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid
SMILESCCCN(CC1CCN(C(=O)O)CC1)C1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C20H29N3O4/c1-2-9-22(14-15-7-10-21(11-8-15)20(24)25)18-5-3-16-4-6-19(23(26)27)13-17(16)12-18/h4,6,13,15,18H,2-3,5,7-12,14H2,1H3,(H,24,25)
InChIKeyCDYGMCFYGCOZND-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.55
Rot. Bonds6

About 4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid

4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid (PubChem CID 22560685) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid
PubChem CID22560685
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid
SMILESCCCN(CC1CCN(C(=O)O)CC1)C1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C20H29N3O4/c1-2-9-22(14-15-7-10-21(11-8-15)20(24)25)18-5-3-16-4-6-19(23(26)27)13-17(16)12-18/h4,6,13,15,18H,2-3,5,7-12,14H2,1H3,(H,24,25)
InChIKeyCDYGMCFYGCOZND-UHFFFAOYSA-N
XLogP3.55
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid 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 4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid (CID 22560685) is 4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid is CCCN(CC1CCN(C(=O)O)CC1)C1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid?
The InChIKey is CDYGMCFYGCOZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-2-9-22(14-15-7-10-21(11-8-15)20(24)25)18-5-3-16-4-6-19(23(26)27)13-17(16)12-18/h4,6,13,15,18H,2-3,5,7-12,14H2,1H3,(H,24,25).
What are the key properties of 4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid?
4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22560685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).