N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide

C20H28N4O3 — CID 139678802

IUPACN-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide
SMILESCCc1cccc(C=CN2CCN(CC3COC(C)(C)C3)C2=N[N+](=O)[O-])c1
InChIInChI=1S/C20H28N4O3/c1-4-16-6-5-7-17(12-16)8-9-22-10-11-23(19(22)21-24(25)26)14-18-13-20(2,3)27-15-18/h5-9,12,18H,4,10-11,13-15H2,1-3H3
InChIKeyKGGVZTMTDINBAC-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.20
Rot. Bonds6

About N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide

N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide (PubChem CID 139678802) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide
PubChem CID139678802
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide
SMILESCCc1cccc(C=CN2CCN(CC3COC(C)(C)C3)C2=N[N+](=O)[O-])c1
InChIInChI=1S/C20H28N4O3/c1-4-16-6-5-7-17(12-16)8-9-22-10-11-23(19(22)21-24(25)26)14-18-13-20(2,3)27-15-18/h5-9,12,18H,4,10-11,13-15H2,1-3H3
InChIKeyKGGVZTMTDINBAC-UHFFFAOYSA-N
XLogP3.20
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide
CID 139678258
N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[1-(2-methylpropoxy)propyl]imidazolidin-2-ylidene]nitramide
CID 139678375
phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678769
N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CID 19965226
(3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678443
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
N-[1-dimethylphosphoryl-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678586
N-[1-[(4-methyloxolan-3-yl)methyl]-3-(1-propan-2-yloxypropyl)imidazolidin-2-ylidene]nitramide
CID 139678677
N-[1-[(4-methyloxolan-3-yl)methyl]-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]imidazolidin-2-ylidene]nitramide
CID 139678604
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
(E,2S)-5-(3-ethylphenyl)pent-4-en-2-ol
CID 89151097
(4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678475

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide (CID 139678802) is N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide is CCc1cccc(C=CN2CCN(CC3COC(C)(C)C3)C2=N[N+](=O)[O-])c1.
What is the InChIKey of N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is KGGVZTMTDINBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-4-16-6-5-7-17(12-16)8-9-22-10-11-23(19(22)21-24(25)26)14-18-13-20(2,3)27-15-18/h5-9,12,18H,4,10-11,13-15H2,1-3H3.
What are the key properties of N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide?
N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 372.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).