2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium

C12H14Cl2N5O2+ — CID 7248537

IUPAC2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium
SMILESNc1nonc1C(=O)NCC[NH2+]Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2N5O2/c13-8-2-1-7(9(14)5-8)6-16-3-4-17-12(20)10-11(15)19-21-18-10/h1-2,5,16H,3-4,6H2,(H2,15,19)(H,17,20)/p+1
InChIKeyRUNRPYGURQVBAN-UHFFFAOYSA-O
MW331.18 g/mol
LogP0.45
Rot. Bonds6

About 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium

2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium (PubChem CID 7248537) has the molecular formula C12H14Cl2N5O2+ and a molecular weight of 331.18 g/mol. Its IUPAC name is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium.

Molecular Properties

Compound Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium
PubChem CID7248537
Molecular FormulaC12H14Cl2N5O2+
Molecular Weight331.18 g/mol
Exact Mass330.05
IUPAC Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium
SMILESNc1nonc1C(=O)NCC[NH2+]Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2N5O2/c13-8-2-1-7(9(14)5-8)6-16-3-4-17-12(20)10-11(15)19-21-18-10/h1-2,5,16H,3-4,6H2,(H2,15,19)(H,17,20)/p+1
InChIKeyRUNRPYGURQVBAN-UHFFFAOYSA-O
XLogP0.45
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 4718519
4-amino-N-[2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293086
4-amino-N-[2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 4724324
4-amino-N-[2-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 4718297
4-amino-N-[(2,5-difluorophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 55236272
4-amino-N-(5-chloro-2-methoxyphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62688661
4-amino-N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 1360529
4-amino-N-[2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 66530843
4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 50748711
3-amino-N-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 64525006
5-amino-2-chloro-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 29286863
4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride
CID 21233297

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium?
The IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium (CID 7248537) is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium.
What is the SMILES notation for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium?
The canonical SMILES for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium is Nc1nonc1C(=O)NCC[NH2+]Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium?
The InChIKey is RUNRPYGURQVBAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13Cl2N5O2/c13-8-2-1-7(9(14)5-8)6-16-3-4-17-12(20)10-11(15)19-21-18-10/h1-2,5,16H,3-4,6H2,(H2,15,19)(H,17,20)/p+1.
What are the key properties of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium?
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium has a molecular weight of 331.18 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium is sourced from PubChem (CID 7248537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).