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

C17H25Cl2N5O2 — CID 120939619

IUPAC4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCCn1cnnc1-c1cccc(NC(=O)C2(CN)CCOCC2)c1.Cl.Cl
InChIInChI=1S/C17H23N5O2.2ClH/c1-2-22-12-19-21-15(22)13-4-3-5-14(10-13)20-16(23)17(11-18)6-8-24-9-7-17;;/h3-5,10,12H,2,6-9,11,18H2,1H3,(H,20,23);2*1H
InChIKeyHZMGIRJVVOWEBB-UHFFFAOYSA-N
MW402.33 g/mol
LogP2.50
Rot. Bonds5

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

4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride (PubChem CID 120939619) has the molecular formula C17H25Cl2N5O2 and a molecular weight of 402.33 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride
PubChem CID120939619
Molecular FormulaC17H25Cl2N5O2
Molecular Weight402.33 g/mol
Exact Mass401.14
IUPAC Name4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCCn1cnnc1-c1cccc(NC(=O)C2(CN)CCOCC2)c1.Cl.Cl
InChIInChI=1S/C17H23N5O2.2ClH/c1-2-22-12-19-21-15(22)13-4-3-5-14(10-13)20-16(23)17(11-18)6-8-24-9-7-17;;/h3-5,10,12H,2,6-9,11,18H2,1H3,(H,20,23);2*1H
InChIKeyHZMGIRJVVOWEBB-UHFFFAOYSA-N
XLogP2.50
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide
CID 120925376
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119856932
4-(aminomethyl)-N-[3-(4-methylpyrimidin-2-yl)phenyl]oxane-4-carboxamide
CID 120933382
cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065292
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939342
4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride
CID 120939637
3-amino-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119856940
4-ethyl-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]thiadiazole-5-carboxamide
CID 32576289
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 32580860
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid
CID 122065291
4-(aminomethyl)-N-[3-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922415

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride (CID 120939619) is 4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride is CCn1cnnc1-c1cccc(NC(=O)C2(CN)CCOCC2)c1.Cl.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride?
The InChIKey is HZMGIRJVVOWEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.2ClH/c1-2-22-12-19-21-15(22)13-4-3-5-14(10-13)20-16(23)17(11-18)6-8-24-9-7-17;;/h3-5,10,12H,2,6-9,11,18H2,1H3,(H,20,23);2*1H.
What are the key properties of 4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride has a molecular weight of 402.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120939619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).