4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine

C23H30N2O4 — CID 69335608

IUPAC4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine
SMILESCOc1ccc2c(c1OC)CCC2C(=O)O.NC1CCNCC1c1ccccc1
InChIInChI=1S/C12H14O4.C11H16N2/c1-15-10-6-5-7-8(11(10)16-2)3-4-9(7)12(13)14;12-11-6-7-13-8-10(11)9-4-2-1-3-5-9/h5-6,9H,3-4H2,1-2H3,(H,13,14);1-5,10-11,13H,6-8,12H2
InChIKeyPLLFUFIKBYPVKH-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.91
Rot. Bonds4

About 4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine

4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine (PubChem CID 69335608) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine.

Molecular Properties

Compound Name4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine
PubChem CID69335608
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine
SMILESCOc1ccc2c(c1OC)CCC2C(=O)O.NC1CCNCC1c1ccccc1
InChIInChI=1S/C12H14O4.C11H16N2/c1-15-10-6-5-7-8(11(10)16-2)3-4-9(7)12(13)14;12-11-6-7-13-8-10(11)9-4-2-1-3-5-9/h5-6,9H,3-4H2,1-2H3,(H,13,14);1-5,10-11,13H,6-8,12H2
InChIKeyPLLFUFIKBYPVKH-UHFFFAOYSA-N
XLogP2.91
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine?
The IUPAC name of 4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine (CID 69335608) is 4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine.
What is the SMILES notation for 4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine?
The canonical SMILES for 4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine is COc1ccc2c(c1OC)CCC2C(=O)O.NC1CCNCC1c1ccccc1.
What is the InChIKey of 4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine?
The InChIKey is PLLFUFIKBYPVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C11H16N2/c1-15-10-6-5-7-8(11(10)16-2)3-4-9(7)12(13)14;12-11-6-7-13-8-10(11)9-4-2-1-3-5-9/h5-6,9H,3-4H2,1-2H3,(H,13,14);1-5,10-11,13H,6-8,12H2.
What are the key properties of 4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine?
4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine has a molecular weight of 398.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid;3-phenylpiperidin-4-amine is sourced from PubChem (CID 69335608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).