N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide

C16H26N4O3 — CID 57136214

IUPACN'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide
SMILESCC(/C(N)=N/CCCOc1cccc(CCN(C)C)c1)[N+](=O)[O-]
InChIInChI=1S/C16H26N4O3/c1-13(20(21)22)16(17)18-9-5-11-23-15-7-4-6-14(12-15)8-10-19(2)3/h4,6-7,12-13H,5,8-11H2,1-3H3,(H2,17,18)
InChIKeyRNRORHGFNVVLHV-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.58
Rot. Bonds10

About N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide

N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide (PubChem CID 57136214) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide.

Molecular Properties

Compound NameN'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide
PubChem CID57136214
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC NameN'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide
SMILESCC(/C(N)=N/CCCOc1cccc(CCN(C)C)c1)[N+](=O)[O-]
InChIInChI=1S/C16H26N4O3/c1-13(20(21)22)16(17)18-9-5-11-23-15-7-4-6-14(12-15)8-10-19(2)3/h4,6-7,12-13H,5,8-11H2,1-3H3,(H2,17,18)
InChIKeyRNRORHGFNVVLHV-UHFFFAOYSA-N
XLogP1.58
TPSA93.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate
CID 54050323
2-[3-[2-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715455
3-[3-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866732
2-[3-[3-(dimethylamino)propyl]phenoxy]ethanol
CID 170866152
N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide
CID 54121033
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047882
1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111807463
[3-[2-(dimethylamino)ethoxy]phenyl]methylurea
CID 91413450
1-[3-[3-(dimethylamino)propoxy]phenyl]ethanol
CID 112508038
methyl 2-[3-[3-(dimethylamino)propoxy]phenyl]acetate
CID 153300961
3-(3-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865322
1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide
CID 110031702

Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide?
The IUPAC name of N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide (CID 57136214) is N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide.
What is the SMILES notation for N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide?
The canonical SMILES for N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide is CC(/C(N)=N/CCCOc1cccc(CCN(C)C)c1)[N+](=O)[O-].
What is the InChIKey of N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide?
The InChIKey is RNRORHGFNVVLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-13(20(21)22)16(17)18-9-5-11-23-15-7-4-6-14(12-15)8-10-19(2)3/h4,6-7,12-13H,5,8-11H2,1-3H3,(H2,17,18).
What are the key properties of N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide?
N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide has a molecular weight of 322.41 g/mol, XLogP of 1.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide is sourced from PubChem (CID 57136214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).