N-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid

C27H38Cl2N2O3 — CID 158578751

IUPACN-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid
SMILESCCCCCCCCCCNCCCc1ccc(Cl)cc1Cl.O=C(O)C1COc2ncccc21
InChIInChI=1S/C19H31Cl2N.C8H7NO3/c1-2-3-4-5-6-7-8-9-14-22-15-10-11-17-12-13-18(20)16-19(17)21;10-8(11)6-4-12-7-5(6)2-1-3-9-7/h12-13,16,22H,2-11,14-15H2,1H3;1-3,6H,4H2,(H,10,11)
InChIKeyHSZGADWJFHTSCV-UHFFFAOYSA-N
MW509.52 g/mol
LogP7.30
Rot. Bonds14

About N-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid

N-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid (PubChem CID 158578751) has the molecular formula C27H38Cl2N2O3 and a molecular weight of 509.52 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid
PubChem CID158578751
Molecular FormulaC27H38Cl2N2O3
Molecular Weight509.52 g/mol
Exact Mass508.23
IUPAC NameN-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid
SMILESCCCCCCCCCCNCCCc1ccc(Cl)cc1Cl.O=C(O)C1COc2ncccc21
InChIInChI=1S/C19H31Cl2N.C8H7NO3/c1-2-3-4-5-6-7-8-9-14-22-15-10-11-17-12-13-18(20)16-19(17)21;10-8(11)6-4-12-7-5(6)2-1-3-9-7/h12-13,16,22H,2-11,14-15H2,1H3;1-3,6H,4H2,(H,10,11)
InChIKeyHSZGADWJFHTSCV-UHFFFAOYSA-N
XLogP7.30
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of N-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid (CID 158578751) is N-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for N-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for N-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid is CCCCCCCCCCNCCCc1ccc(Cl)cc1Cl.O=C(O)C1COc2ncccc21.
What is the InChIKey of N-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is HSZGADWJFHTSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31Cl2N.C8H7NO3/c1-2-3-4-5-6-7-8-9-14-22-15-10-11-17-12-13-18(20)16-19(17)21;10-8(11)6-4-12-7-5(6)2-1-3-9-7/h12-13,16,22H,2-11,14-15H2,1H3;1-3,6H,4H2,(H,10,11).
What are the key properties of N-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid?
N-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 509.52 g/mol, XLogP of 7.30, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenyl)propyl]decan-1-amine;2,3-dihydrofuro[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 158578751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).