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

C18H20ClN5O2 — CID 135942024

IUPAC4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride
SMILESNc1[nH+]onc1C(=O)NCCNCc1ccc(-c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C18H19N5O2.ClH/c19-17-16(22-25-23-17)18(24)21-11-10-20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14;/h1-9,20H,10-12H2,(H2,19,23)(H,21,24);1H
InChIKeyQSIJBBSOOPLNBI-UHFFFAOYSA-N
MW373.84 g/mol
LogP-1.74
Rot. Bonds7

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

4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride (PubChem CID 135942024) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride.

Molecular Properties

Compound Name4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride
PubChem CID135942024
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride
SMILESNc1[nH+]onc1C(=O)NCCNCc1ccc(-c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C18H19N5O2.ClH/c19-17-16(22-25-23-17)18(24)21-11-10-20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14;/h1-9,20H,10-12H2,(H2,19,23)(H,21,24);1H
InChIKeyQSIJBBSOOPLNBI-UHFFFAOYSA-N
XLogP-1.74
TPSA107.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 5-1.74
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

N-[2-[(4-phenylphenyl)methylamino]ethyl]acetamide
CID 28684450
4-amino-N-[2-[(3-chloro-4,5-dimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride
CID 135942063
4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 2304316
N,N'-bis[(4-phenylphenyl)methyl]butane-1,4-diamine
CID 10273675
N-[2-[[4-(2-phenylethyl)phenyl]methylamino]ethyl]acetamide
CID 11437928
4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 125115170
N-[2-[(4-methylphenyl)methylamino]ethyl]pyridine-3-carboxamide
CID 3338118
2-[(2-amino-5-phenyl-1,3-oxazole-4-carbonyl)amino]ethylcarbamic acid
CID 19768798
2-chloro-N-[[4-(4-phenylphenyl)phenyl]methyl]acetamide
CID 146595387
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-phenylphenyl)acetamide
CID 71584523
N-[2-(benzylamino)ethyl]thiophene-2-carboxamide
CID 47148638
4-amino-N-[2-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17292777

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride?
The IUPAC name of 4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride (CID 135942024) is 4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride.
What is the SMILES notation for 4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride?
The canonical SMILES for 4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride is Nc1[nH+]onc1C(=O)NCCNCc1ccc(-c2ccccc2)cc1.[Cl-].
What is the InChIKey of 4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride?
The InChIKey is QSIJBBSOOPLNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2.ClH/c19-17-16(22-25-23-17)18(24)21-11-10-20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14;/h1-9,20H,10-12H2,(H2,19,23)(H,21,24);1H.
What are the key properties of 4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride?
4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride has a molecular weight of 373.84 g/mol, XLogP of -1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[(4-phenylphenyl)methylamino]ethyl]-1,2,5-oxadiazol-5-ium-3-carboxamide chloride is sourced from PubChem (CID 135942024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).