N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide

C18H24N4O4 — CID 139678547

IUPACN-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCc1ccc(C(=O)N2CCN(CC3COC(C)C3)C2=N[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H24N4O4/c1-12-4-5-16(13(2)8-12)17(23)21-7-6-20(18(21)19-22(24)25)10-15-9-14(3)26-11-15/h4-5,8,14-15H,6-7,9-11H2,1-3H3
InChIKeyQBZBUDBULMRRTC-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.03
Rot. Bonds4

About N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide

N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 139678547) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
PubChem CID139678547
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC NameN-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCc1ccc(C(=O)N2CCN(CC3COC(C)C3)C2=N[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H24N4O4/c1-12-4-5-16(13(2)8-12)17(23)21-7-6-20(18(21)19-22(24)25)10-15-9-14(3)26-11-15/h4-5,8,14-15H,6-7,9-11H2,1-3H3
InChIKeyQBZBUDBULMRRTC-UHFFFAOYSA-N
XLogP2.03
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678301
(3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678386
(2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678306
N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678686
N-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678442
N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678345
N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678560
N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678702
N-[1-[(4-methyloxolan-3-yl)methyl]-3-[2-(4-methylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide
CID 139678295
2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine
CID 139702950
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119554
4-amino-1-(2,4-dimethylbenzoyl)piperidin-2-one
CID 112534602

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (CID 139678547) is N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is Cc1ccc(C(=O)N2CCN(CC3COC(C)C3)C2=N[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is QBZBUDBULMRRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-12-4-5-16(13(2)8-12)17(23)21-7-6-20(18(21)19-22(24)25)10-15-9-14(3)26-11-15/h4-5,8,14-15H,6-7,9-11H2,1-3H3.
What are the key properties of N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 360.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).