N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide

C20H17N4O3+ — CID 155280782

IUPACN-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide
SMILESC[n+]1ccn(C(=O)N(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H17N4O3/c1-21-11-12-22(14-21)20(27)23(13-15-7-3-2-4-8-15)24-18(25)16-9-5-6-10-17(16)19(24)26/h2-12,14H,13H2,1H3/q+1
InChIKeyHOLYCNUCSKZXJO-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.99
Rot. Bonds3

About N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide

N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide (PubChem CID 155280782) has the molecular formula C20H17N4O3+ and a molecular weight of 361.38 g/mol. Its IUPAC name is N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide
PubChem CID155280782
Molecular FormulaC20H17N4O3+
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC NameN-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide
SMILESC[n+]1ccn(C(=O)N(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H17N4O3/c1-21-11-12-22(14-21)20(27)23(13-15-7-3-2-4-8-15)24-18(25)16-9-5-6-10-17(16)19(24)26/h2-12,14H,13H2,1H3/q+1
InChIKeyHOLYCNUCSKZXJO-UHFFFAOYSA-N
XLogP1.99
TPSA66.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate
CID 155280964
benzyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 10548187
methyl (2S)-1-[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidine-2-carboxylate
CID 155279562
N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide
CID 61417653
tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate
CID 155279533
N,N,3-trimethylimidazol-3-ium-1-carboxamide
CID 2044262
benzyl-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 175156671
tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate
CID 155282679
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 155279531
(1,3-dioxoisoindol-2-yl)-methylcarbamic acid
CID 70639006
(3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate
CID 139450571
2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione
CID 85102916

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide?
The IUPAC name of N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide (CID 155280782) is N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide.
What is the SMILES notation for N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide?
The canonical SMILES for N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide is C[n+]1ccn(C(=O)N(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide?
The InChIKey is HOLYCNUCSKZXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N4O3/c1-21-11-12-22(14-21)20(27)23(13-15-7-3-2-4-8-15)24-18(25)16-9-5-6-10-17(16)19(24)26/h2-12,14H,13H2,1H3/q+1.
What are the key properties of N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide?
N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide has a molecular weight of 361.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide is sourced from PubChem (CID 155280782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).