methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride

C19H24ClN3O4 — CID 28684

IUPACmethyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride
SMILESC[NH+](CCCc1ccccc1)CCOC(=O)Nc1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C19H23N3O4.ClH/c1-21(13-5-8-16-6-3-2-4-7-16)14-15-26-19(23)20-17-9-11-18(12-10-17)22(24)25;/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,20,23);1H
InChIKeyRZSJYQXTUBMNKH-UHFFFAOYSA-N
MW393.87 g/mol
LogP-0.71
Rot. Bonds9

About methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride

methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride (PubChem CID 28684) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride.

Molecular Properties

Compound Namemethyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride
PubChem CID28684
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Namemethyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride
SMILESC[NH+](CCCc1ccccc1)CCOC(=O)Nc1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C19H23N3O4.ClH/c1-21(13-5-8-16-6-3-2-4-7-16)14-15-26-19(23)20-17-9-11-18(12-10-17)22(24)25;/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,20,23);1H
InChIKeyRZSJYQXTUBMNKH-UHFFFAOYSA-N
XLogP-0.71
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride?
The IUPAC name of methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride (CID 28684) is methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride.
What is the SMILES notation for methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride?
The canonical SMILES for methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride is C[NH+](CCCc1ccccc1)CCOC(=O)Nc1ccc([N+](=O)[O-])cc1.[Cl-].
What is the InChIKey of methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride?
The InChIKey is RZSJYQXTUBMNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4.ClH/c1-21(13-5-8-16-6-3-2-4-7-16)14-15-26-19(23)20-17-9-11-18(12-10-17)22(24)25;/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,20,23);1H.
What are the key properties of methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride?
methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride has a molecular weight of 393.87 g/mol, XLogP of -0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[(4-nitrophenyl)carbamoyloxy]ethyl]-(3-phenylpropyl)azanium chloride is sourced from PubChem (CID 28684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).