2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride

C22H31Cl2N3O4 — CID 120798291

IUPAC2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride
SMILESCOc1cc(C(C)NC(=O)C(N)C2CCOCC2)ccc1OCc1ccncc1.Cl.Cl
InChIInChI=1S/C22H29N3O4.2ClH/c1-15(25-22(26)21(23)17-7-11-28-12-8-17)18-3-4-19(20(13-18)27-2)29-14-16-5-9-24-10-6-16;;/h3-6,9-10,13,15,17,21H,7-8,11-12,14,23H2,1-2H3,(H,25,26);2*1H
InChIKeyJCMODPZJBZUQGG-UHFFFAOYSA-N
MW472.41 g/mol
LogP3.44
Rot. Bonds8

About 2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride

2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride (PubChem CID 120798291) has the molecular formula C22H31Cl2N3O4 and a molecular weight of 472.41 g/mol. Its IUPAC name is 2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride
PubChem CID120798291
Molecular FormulaC22H31Cl2N3O4
Molecular Weight472.41 g/mol
Exact Mass471.17
IUPAC Name2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride
SMILESCOc1cc(C(C)NC(=O)C(N)C2CCOCC2)ccc1OCc1ccncc1.Cl.Cl
InChIInChI=1S/C22H29N3O4.2ClH/c1-15(25-22(26)21(23)17-7-11-28-12-8-17)18-3-4-19(20(13-18)27-2)29-14-16-5-9-24-10-6-16;;/h3-6,9-10,13,15,17,21H,7-8,11-12,14,23H2,1-2H3,(H,25,26);2*1H
InChIKeyJCMODPZJBZUQGG-UHFFFAOYSA-N
XLogP3.44
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride?
The IUPAC name of 2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride (CID 120798291) is 2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride is COc1cc(C(C)NC(=O)C(N)C2CCOCC2)ccc1OCc1ccncc1.Cl.Cl.
What is the InChIKey of 2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride?
The InChIKey is JCMODPZJBZUQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4.2ClH/c1-15(25-22(26)21(23)17-7-11-28-12-8-17)18-3-4-19(20(13-18)27-2)29-14-16-5-9-24-10-6-16;;/h3-6,9-10,13,15,17,21H,7-8,11-12,14,23H2,1-2H3,(H,25,26);2*1H.
What are the key properties of 2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride?
2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride has a molecular weight of 472.41 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(oxan-4-yl)acetamide;dihydrochloride is sourced from PubChem (CID 120798291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).