4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride

C14H20ClN6O2- — CID 21233363

IUPAC4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride
SMILESCN(C)c1ccc(CNCCNC(=O)c2nonc2N)cc1.[Cl-]
InChIInChI=1S/C14H20N6O2.ClH/c1-20(2)11-5-3-10(4-6-11)9-16-7-8-17-14(21)12-13(15)19-22-18-12;/h3-6,16H,7-9H2,1-2H3,(H2,15,19)(H,17,21);1H/p-1
InChIKeyORACQFOLDLGNMI-UHFFFAOYSA-M
MW339.81 g/mol
LogP-2.76
Rot. Bonds7

About 4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride

4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride (PubChem CID 21233363) has the molecular formula C14H20ClN6O2- and a molecular weight of 339.81 g/mol. Its IUPAC name is 4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride.

Molecular Properties

Compound Name4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride
PubChem CID21233363
Molecular FormulaC14H20ClN6O2-
Molecular Weight339.81 g/mol
Exact Mass339.13
IUPAC Name4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride
SMILESCN(C)c1ccc(CNCCNC(=O)c2nonc2N)cc1.[Cl-]
InChIInChI=1S/C14H20N6O2.ClH/c1-20(2)11-5-3-10(4-6-11)9-16-7-8-17-14(21)12-13(15)19-22-18-12;/h3-6,16H,7-9H2,1-2H3,(H2,15,19)(H,17,21);1H/p-1
InChIKeyORACQFOLDLGNMI-UHFFFAOYSA-M
XLogP-2.76
TPSA109.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 5-2.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 2304316
3-amino-N-[[4-(dimethylamino)phenyl]methyl]pyrazine-2-carboxamide
CID 17452742
4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 51997522
4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide
CID 4316930
4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17285749
3-amino-N-[[4-(dimethylamino)phenyl]methyl]pyridine-2-carboxamide
CID 104741972
2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate
CID 82533397
4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 125115170
4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 50748711
4-amino-N-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17332945
3-[[4-(dimethylamino)phenyl]methylamino]propyl propanoate
CID 82533390
4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293212

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride?
The IUPAC name of 4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride (CID 21233363) is 4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride.
What is the SMILES notation for 4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride?
The canonical SMILES for 4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride is CN(C)c1ccc(CNCCNC(=O)c2nonc2N)cc1.[Cl-].
What is the InChIKey of 4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride?
The InChIKey is ORACQFOLDLGNMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N6O2.ClH/c1-20(2)11-5-3-10(4-6-11)9-16-7-8-17-14(21)12-13(15)19-22-18-12;/h3-6,16H,7-9H2,1-2H3,(H2,15,19)(H,17,21);1H/p-1.
What are the key properties of 4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride?
4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride has a molecular weight of 339.81 g/mol, XLogP of -2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide chloride is sourced from PubChem (CID 21233363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).