2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride

C24H43Cl2N3O4 — CID 10185775

IUPAC2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride
SMILESCCCCOc1cc(OCCN(CC)CC)ccc1NC(=O)C(N)CC1CCOCC1.Cl.Cl
InChIInChI=1S/C24H41N3O4.2ClH/c1-4-7-13-31-23-18-20(30-16-12-27(5-2)6-3)8-9-22(23)26-24(28)21(25)17-19-10-14-29-15-11-19;;/h8-9,18-19,21H,4-7,10-17,25H2,1-3H3,(H,26,28);2*1H
InChIKeyIONUCZZTDIKJQU-UHFFFAOYSA-N
MW508.53 g/mol
LogP4.51
Rot. Bonds14

About 2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride

2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride (PubChem CID 10185775) has the molecular formula C24H43Cl2N3O4 and a molecular weight of 508.53 g/mol. Its IUPAC name is 2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride
PubChem CID10185775
Molecular FormulaC24H43Cl2N3O4
Molecular Weight508.53 g/mol
Exact Mass507.26
IUPAC Name2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride
SMILESCCCCOc1cc(OCCN(CC)CC)ccc1NC(=O)C(N)CC1CCOCC1.Cl.Cl
InChIInChI=1S/C24H41N3O4.2ClH/c1-4-7-13-31-23-18-20(30-16-12-27(5-2)6-3)8-9-22(23)26-24(28)21(25)17-19-10-14-29-15-11-19;;/h8-9,18-19,21H,4-7,10-17,25H2,1-3H3,(H,26,28);2*1H
InChIKeyIONUCZZTDIKJQU-UHFFFAOYSA-N
XLogP4.51
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride (CID 10185775) is 2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride is CCCCOc1cc(OCCN(CC)CC)ccc1NC(=O)C(N)CC1CCOCC1.Cl.Cl.
What is the InChIKey of 2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride?
The InChIKey is IONUCZZTDIKJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O4.2ClH/c1-4-7-13-31-23-18-20(30-16-12-27(5-2)6-3)8-9-22(23)26-24(28)21(25)17-19-10-14-29-15-11-19;;/h8-9,18-19,21H,4-7,10-17,25H2,1-3H3,(H,26,28);2*1H.
What are the key properties of 2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride?
2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride has a molecular weight of 508.53 g/mol, XLogP of 4.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride is sourced from PubChem (CID 10185775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).