4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride

C17H25Cl2N5O3 — CID 120939727

IUPAC4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)Nc2cccc(OCCn3cncn3)c2)CCOCC1
InChIInChI=1S/C17H23N5O3.2ClH/c18-11-17(4-7-24-8-5-17)16(23)21-14-2-1-3-15(10-14)25-9-6-22-13-19-12-20-22;;/h1-3,10,12-13H,4-9,11,18H2,(H,21,23);2*1H
InChIKeyJAGIRSWNKFEEBA-UHFFFAOYSA-N
MW418.33 g/mol
LogP1.89
Rot. Bonds7

About 4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride (PubChem CID 120939727) has the molecular formula C17H25Cl2N5O3 and a molecular weight of 418.33 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride
PubChem CID120939727
Molecular FormulaC17H25Cl2N5O3
Molecular Weight418.33 g/mol
Exact Mass417.13
IUPAC Name4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)Nc2cccc(OCCn3cncn3)c2)CCOCC1
InChIInChI=1S/C17H23N5O3.2ClH/c18-11-17(4-7-24-8-5-17)16(23)21-14-2-1-3-15(10-14)25-9-6-22-13-19-12-20-22;;/h1-3,10,12-13H,4-9,11,18H2,(H,21,23);2*1H
InChIKeyJAGIRSWNKFEEBA-UHFFFAOYSA-N
XLogP1.89
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(oxan-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]acetamide;dihydrochloride
CID 120798729
4-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxane-4-carboxamide
CID 120924293
1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide
CID 60530755
4-(aminomethyl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]oxane-4-carboxamide;hydrochloride
CID 120922910
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
CID 120921235
3-(4-morpholin-4-ylsulfonylphenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55880350
2-(4-phenoxyphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]acetamide
CID 55769676
4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide
CID 120932465
4-(aminomethyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]oxane-4-carboxamide
CID 120922863
3-(3,5-dimethylphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55769708
4-phenyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55880866
2-(4-methoxyphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55769296

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride (CID 120939727) is 4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride is Cl.Cl.NCC1(C(=O)Nc2cccc(OCCn3cncn3)c2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride?
The InChIKey is JAGIRSWNKFEEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3.2ClH/c18-11-17(4-7-24-8-5-17)16(23)21-14-2-1-3-15(10-14)25-9-6-22-13-19-12-20-22;;/h1-3,10,12-13H,4-9,11,18H2,(H,21,23);2*1H.
What are the key properties of 4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride has a molecular weight of 418.33 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120939727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).