4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride

C14H19Cl2N5O4 — CID 135942063

IUPAC4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride
SMILESCOc1cc(CNCCNC(=O)c2no[nH+]c2N)cc(Cl)c1OC.[Cl-]
InChIInChI=1S/C14H18ClN5O4.ClH/c1-22-10-6-8(5-9(15)12(10)23-2)7-17-3-4-18-14(21)11-13(16)20-24-19-11;/h5-6,17H,3-4,7H2,1-2H3,(H2,16,20)(H,18,21);1H
InChIKeySVAXRHOFHVZKPQ-UHFFFAOYSA-N
MW392.24 g/mol
LogP-2.73
Rot. Bonds8

About 4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride

4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride (PubChem CID 135942063) has the molecular formula C14H19Cl2N5O4 and a molecular weight of 392.24 g/mol. Its IUPAC name is 4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride.

Molecular Properties

Compound Name4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride
PubChem CID135942063
Molecular FormulaC14H19Cl2N5O4
Molecular Weight392.24 g/mol
Exact Mass391.08
IUPAC Name4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride
SMILESCOc1cc(CNCCNC(=O)c2no[nH+]c2N)cc(Cl)c1OC.[Cl-]
InChIInChI=1S/C14H18ClN5O4.ClH/c1-22-10-6-8(5-9(15)12(10)23-2)7-17-3-4-18-14(21)11-13(16)20-24-19-11;/h5-6,17H,3-4,7H2,1-2H3,(H2,16,20)(H,18,21);1H
InChIKeySVAXRHOFHVZKPQ-UHFFFAOYSA-N
XLogP-2.73
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 5-2.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride
CID 21233297
4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17285749
4-amino-N-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293352
4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride
CID 135942024
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-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293086
ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate
CID 64579502
2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-propylacetamide
CID 43221381
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632786
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-N-cyclopropylpropanamide
CID 78978873
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride?
The IUPAC name of 4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride (CID 135942063) is 4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride.
What is the SMILES notation for 4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride?
The canonical SMILES for 4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride is COc1cc(CNCCNC(=O)c2no[nH+]c2N)cc(Cl)c1OC.[Cl-].
What is the InChIKey of 4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride?
The InChIKey is SVAXRHOFHVZKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O4.ClH/c1-22-10-6-8(5-9(15)12(10)23-2)7-17-3-4-18-14(21)11-13(16)20-24-19-11;/h5-6,17H,3-4,7H2,1-2H3,(H2,16,20)(H,18,21);1H.
What are the key properties of 4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride?
4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride has a molecular weight of 392.24 g/mol, XLogP of -2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride is sourced from PubChem (CID 135942063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).