4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride

C16H21BrClN5O4 — CID 17293212

IUPAC4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
SMILESC=CCOc1c(Br)cc(CNCCNC(=O)c2nonc2N)cc1OC.Cl
InChIInChI=1S/C16H20BrN5O4.ClH/c1-3-6-25-14-11(17)7-10(8-12(14)24-2)9-19-4-5-20-16(23)13-15(18)22-26-21-13;/h3,7-8,19H,1,4-6,9H2,2H3,(H2,18,22)(H,20,23);1H
InChIKeySRSUNAQDYLDCAW-UHFFFAOYSA-N
MW462.73 g/mol
LogP1.93
Rot. Bonds10

About 4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride

4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride (PubChem CID 17293212) has the molecular formula C16H21BrClN5O4 and a molecular weight of 462.73 g/mol. Its IUPAC name is 4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
PubChem CID17293212
Molecular FormulaC16H21BrClN5O4
Molecular Weight462.73 g/mol
Exact Mass461.05
IUPAC Name4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
SMILESC=CCOc1c(Br)cc(CNCCNC(=O)c2nonc2N)cc1OC.Cl
InChIInChI=1S/C16H20BrN5O4.ClH/c1-3-6-25-14-11(17)7-10(8-12(14)24-2)9-19-4-5-20-16(23)13-15(18)22-26-21-13;/h3,7-8,19H,1,4-6,9H2,2H3,(H2,18,22)(H,20,23);1H
InChIKeySRSUNAQDYLDCAW-UHFFFAOYSA-N
XLogP1.93
TPSA124.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293352
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-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride
CID 21233297
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395
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-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
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291143
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603
4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 66535235
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?
The IUPAC name of 4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride (CID 17293212) is 4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?
The canonical SMILES for 4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride is C=CCOc1c(Br)cc(CNCCNC(=O)c2nonc2N)cc1OC.Cl.
What is the InChIKey of 4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?
The InChIKey is SRSUNAQDYLDCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O4.ClH/c1-3-6-25-14-11(17)7-10(8-12(14)24-2)9-19-4-5-20-16(23)13-15(18)22-26-21-13;/h3,7-8,19H,1,4-6,9H2,2H3,(H2,18,22)(H,20,23);1H.
What are the key properties of 4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?
4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride has a molecular weight of 462.73 g/mol, XLogP of 1.93, 10 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-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 17293212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).