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

C19H26N4O3 — CID 139678566

IUPACN-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCc1ccc(C=CN2CCN(CC3COCC3C)C2=N[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H26N4O3/c1-14-4-5-17(15(2)10-14)6-7-21-8-9-22(19(21)20-23(24)25)11-18-13-26-12-16(18)3/h4-7,10,16,18H,8-9,11-13H2,1-3H3
InChIKeyOEQFPDXPMBMJSR-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.72
Rot. Bonds5

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

N-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 139678566) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
PubChem CID139678566
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC NameN-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCc1ccc(C=CN2CCN(CC3COCC3C)C2=N[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H26N4O3/c1-14-4-5-17(15(2)10-14)6-7-21-8-9-22(19(21)20-23(24)25)11-18-13-26-12-16(18)3/h4-7,10,16,18H,8-9,11-13H2,1-3H3
InChIKeyOEQFPDXPMBMJSR-UHFFFAOYSA-N
XLogP2.72
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (CID 139678566) is N-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is Cc1ccc(C=CN2CCN(CC3COCC3C)C2=N[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is OEQFPDXPMBMJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-14-4-5-17(15(2)10-14)6-7-21-8-9-22(19(21)20-23(24)25)11-18-13-26-12-16(18)3/h4-7,10,16,18H,8-9,11-13H2,1-3H3.
What are the key properties of N-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
N-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 358.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).