4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride

C21H26ClN5O4 — CID 17292777

IUPAC4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
SMILESCCOc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C21H25N5O4.ClH/c1-2-28-18-12-16(8-9-17(18)29-14-15-6-4-3-5-7-15)13-23-10-11-24-21(27)19-20(22)26-30-25-19;/h3-9,12,23H,2,10-11,13-14H2,1H3,(H2,22,26)(H,24,27);1H
InChIKeyCJBOHESTDMYEQF-UHFFFAOYSA-N
MW447.92 g/mol
LogP2.57
Rot. Bonds11

About 4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride

4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride (PubChem CID 17292777) has the molecular formula C21H26ClN5O4 and a molecular weight of 447.92 g/mol. Its IUPAC name is 4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
PubChem CID17292777
Molecular FormulaC21H26ClN5O4
Molecular Weight447.92 g/mol
Exact Mass447.17
IUPAC Name4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
SMILESCCOc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C21H25N5O4.ClH/c1-2-28-18-12-16(8-9-17(18)29-14-15-6-4-3-5-7-15)13-23-10-11-24-21(27)19-20(22)26-30-25-19;/h3-9,12,23H,2,10-11,13-14H2,1H3,(H2,22,26)(H,24,27);1H
InChIKeyCJBOHESTDMYEQF-UHFFFAOYSA-N
XLogP2.57
TPSA124.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17332945
4-amino-N-[2-[(2-ethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 2969950
4-amino-N-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 4718502
4-amino-N-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293352
3,4-dimethoxy-N-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]ethyl]benzamide
CID 4309421
4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293077
4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 66535235
4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 2304316
4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17285749
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292781
1-(3-ethoxy-4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 6459415
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17289415

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?
The IUPAC name of 4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride (CID 17292777) is 4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?
The canonical SMILES for 4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride is CCOc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1ccccc1.Cl.
What is the InChIKey of 4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?
The InChIKey is CJBOHESTDMYEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4.ClH/c1-2-28-18-12-16(8-9-17(18)29-14-15-6-4-3-5-7-15)13-23-10-11-24-21(27)19-20(22)26-30-25-19;/h3-9,12,23H,2,10-11,13-14H2,1H3,(H2,22,26)(H,24,27);1H.
What are the key properties of 4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?
4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride has a molecular weight of 447.92 g/mol, XLogP of 2.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 17292777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).