CID 176706842

C13H19AsN2O2 — CID 176706842

IUPAC—
SMILESCNCCOc1ccc(CC(N[As])C(C)=O)cc1
InChIInChI=1S/C13H19AsN2O2/c1-10(17)13(16-14)9-11-3-5-12(6-4-11)18-8-7-15-2/h3-6,13,15-16H,7-9H2,1-2H3
InChIKeyPMYDEAXBZJNZQN-UHFFFAOYSA-N
MW310.23 g/mol
LogP0.46
Rot. Bonds8

About CID 176706842

CID 176706842 (PubChem CID 176706842) has the molecular formula C13H19AsN2O2 and a molecular weight of 310.23 g/mol.

Molecular Properties

Compound NameCID 176706842
PubChem CID176706842
Molecular FormulaC13H19AsN2O2
Molecular Weight310.23 g/mol
Exact Mass310.07
IUPAC Name—
SMILESCNCCOc1ccc(CC(N[As])C(C)=O)cc1
InChIInChI=1S/C13H19AsN2O2/c1-10(17)13(16-14)9-11-3-5-12(6-4-11)18-8-7-15-2/h3-6,13,15-16H,7-9H2,1-2H3
InChIKeyPMYDEAXBZJNZQN-UHFFFAOYSA-N
XLogP0.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
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methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
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2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
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N-methyl-4-[2-(methylamino)ethoxy]benzamide
CID 19915722
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
2-amino-3-[4-[2-(oxomethylamino)ethoxy]phenyl]propanoic acid;fermium
CID 178135006
N-hydroxy-4-[2-(methylamino)ethoxy]benzamide
CID 87613285
(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one
CID 58858482
3-(2-phenoxyethylamino)pentan-2-one
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methyl 3-[4-(2-hydroxypropyl)phenoxy]propanoate
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Frequently Asked Questions

What is the IUPAC name of CID 176706842?
The IUPAC name of CID 176706842 (CID 176706842) is not available.
What is the SMILES notation for CID 176706842?
The canonical SMILES for CID 176706842 is CNCCOc1ccc(CC(N[As])C(C)=O)cc1.
What is the InChIKey of CID 176706842?
The InChIKey is PMYDEAXBZJNZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19AsN2O2/c1-10(17)13(16-14)9-11-3-5-12(6-4-11)18-8-7-15-2/h3-6,13,15-16H,7-9H2,1-2H3.
What are the key properties of CID 176706842?
CID 176706842 has a molecular weight of 310.23 g/mol, XLogP of 0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176706842 is sourced from PubChem (CID 176706842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).