2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride

C24H45Cl2N3O2 — CID 52944847

IUPAC2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride
SMILESCCCCCCCCCCC(N)C(=O)N(CCCN(C)C)OCc1ccccc1.Cl.Cl
InChIInChI=1S/C24H43N3O2.2ClH/c1-4-5-6-7-8-9-10-14-18-23(25)24(28)27(20-15-19-26(2)3)29-21-22-16-12-11-13-17-22;;/h11-13,16-17,23H,4-10,14-15,18-21,25H2,1-3H3;2*1H
InChIKeyBXXFVSMXKFQNKD-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.60
Rot. Bonds17

About 2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride

2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride (PubChem CID 52944847) has the molecular formula C24H45Cl2N3O2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride
PubChem CID52944847
Molecular FormulaC24H45Cl2N3O2
Molecular Weight478.55 g/mol
Exact Mass477.29
IUPAC Name2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride
SMILESCCCCCCCCCCC(N)C(=O)N(CCCN(C)C)OCc1ccccc1.Cl.Cl
InChIInChI=1S/C24H43N3O2.2ClH/c1-4-5-6-7-8-9-10-14-18-23(25)24(28)27(20-15-19-26(2)3)29-21-22-16-12-11-13-17-22;;/h11-13,16-17,23H,4-10,14-15,18-21,25H2,1-3H3;2*1H
InChIKeyBXXFVSMXKFQNKD-UHFFFAOYSA-N
XLogP5.60
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride (CID 52944847) is 2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride is CCCCCCCCCCC(N)C(=O)N(CCCN(C)C)OCc1ccccc1.Cl.Cl.
What is the InChIKey of 2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride?
The InChIKey is BXXFVSMXKFQNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O2.2ClH/c1-4-5-6-7-8-9-10-14-18-23(25)24(28)27(20-15-19-26(2)3)29-21-22-16-12-11-13-17-22;;/h11-13,16-17,23H,4-10,14-15,18-21,25H2,1-3H3;2*1H.
What are the key properties of 2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride?
2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride has a molecular weight of 478.55 g/mol, XLogP of 5.60, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(dimethylamino)propyl]-N-phenylmethoxydodecanamide;dihydrochloride is sourced from PubChem (CID 52944847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).