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

C15H26N4O4 — CID 139678301

IUPACN-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCC1CC(CN2CCN(C(=O)CC(C)(C)C)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C15H26N4O4/c1-11-7-12(10-23-11)9-17-5-6-18(14(17)16-19(21)22)13(20)8-15(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyMZWJHAAKBNWOAT-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.54
Rot. Bonds4

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

N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 139678301) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
PubChem CID139678301
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC NameN-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCC1CC(CN2CCN(C(=O)CC(C)(C)C)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C15H26N4O4/c1-11-7-12(10-23-11)9-17-5-6-18(14(17)16-19(21)22)13(20)8-15(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyMZWJHAAKBNWOAT-UHFFFAOYSA-N
XLogP1.54
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.54
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-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (CID 139678301) is N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is CC1CC(CN2CCN(C(=O)CC(C)(C)C)C2=N[N+](=O)[O-])CO1.
What is the InChIKey of N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is MZWJHAAKBNWOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O4/c1-11-7-12(10-23-11)9-17-5-6-18(14(17)16-19(21)22)13(20)8-15(2,3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 326.40 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).