N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide

C17H22N4O4 — CID 139678686

IUPACN-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
SMILESCc1ccc(C(=O)N2CCN(CC3CCOC3)C2=N[N+](=O)[O-])cc1C
InChIInChI=1S/C17H22N4O4/c1-12-3-4-15(9-13(12)2)16(22)20-7-6-19(17(20)18-21(23)24)10-14-5-8-25-11-14/h3-4,9,14H,5-8,10-11H2,1-2H3
InChIKeyLRUATUFDVSLEKS-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.65
Rot. Bonds4

About N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide

N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide (PubChem CID 139678686) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
PubChem CID139678686
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
SMILESCc1ccc(C(=O)N2CCN(CC3CCOC3)C2=N[N+](=O)[O-])cc1C
InChIInChI=1S/C17H22N4O4/c1-12-3-4-15(9-13(12)2)16(22)20-7-6-19(17(20)18-21(23)24)10-14-5-8-25-11-14/h3-4,9,14H,5-8,10-11H2,1-2H3
InChIKeyLRUATUFDVSLEKS-UHFFFAOYSA-N
XLogP1.65
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide (CID 139678686) is N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide is Cc1ccc(C(=O)N2CCN(CC3CCOC3)C2=N[N+](=O)[O-])cc1C.
What is the InChIKey of N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
The InChIKey is LRUATUFDVSLEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-12-3-4-15(9-13(12)2)16(22)20-7-6-19(17(20)18-21(23)24)10-14-5-8-25-11-14/h3-4,9,14H,5-8,10-11H2,1-2H3.
What are the key properties of N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?
N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide has a molecular weight of 346.39 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).