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

C17H22N4O4 — CID 139678442

IUPACN-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCc1cccc(C(=O)N2CCN(CC3COCC3C)C2=N[N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O4/c1-12-4-3-5-14(8-12)16(22)20-7-6-19(17(20)18-21(23)24)9-15-11-25-10-13(15)2/h3-5,8,13,15H,6-7,9-11H2,1-2H3
InChIKeyZUBFFHYHGJJVRF-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.58
Rot. Bonds4

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

N-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 139678442) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
PubChem CID139678442
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCc1cccc(C(=O)N2CCN(CC3COCC3C)C2=N[N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O4/c1-12-4-3-5-14(8-12)16(22)20-7-6-19(17(20)18-21(23)24)9-15-11-25-10-13(15)2/h3-5,8,13,15H,6-7,9-11H2,1-2H3
InChIKeyZUBFFHYHGJJVRF-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
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-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678686
N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678547
(2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678306
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
2-(2,5-dimethylmorpholin-4-yl)-1-(3-methylphenyl)ethanone
CID 43796502
3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 102775649
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678702
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone
CID 791598
(4-bromo-3-methylpiperidin-1-yl)-(3-methylphenyl)methanone
CID 114683315

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (CID 139678442) is N-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is Cc1cccc(C(=O)N2CCN(CC3COCC3C)C2=N[N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is ZUBFFHYHGJJVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-12-4-3-5-14(8-12)16(22)20-7-6-19(17(20)18-21(23)24)9-15-11-25-10-13(15)2/h3-5,8,13,15H,6-7,9-11H2,1-2H3.
What are the key properties of N-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
N-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 346.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylbenzoyl)-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).