methyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate

C19H19N3O2 — CID 6883662

IUPACmethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(C)n(-c2cccc3ccccc23)c1C
InChIInChI=1S/C19H19N3O2/c1-13-11-16(12-20-21-19(23)24-3)14(2)22(13)18-10-6-8-15-7-4-5-9-17(15)18/h4-12H,1-3H3,(H,21,23)/b20-12+
InChIKeyFWTIQLVNDVVICM-UDWIEESQSA-N
MW321.38 g/mol
LogP3.94
Rot. Bonds3

About methyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate

methyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate (PubChem CID 6883662) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate
PubChem CID6883662
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Namemethyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(C)n(-c2cccc3ccccc23)c1C
InChIInChI=1S/C19H19N3O2/c1-13-11-16(12-20-21-19(23)24-3)14(2)22(13)18-10-6-8-15-7-4-5-9-17(15)18/h4-12H,1-3H3,(H,21,23)/b20-12+
InChIKeyFWTIQLVNDVVICM-UDWIEESQSA-N
XLogP3.94
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-{[1-(2-fluorobenzyl)-1H-indol-3-yl]methylidene}hydrazinecarboxylate
CID 6881378
ethyl (2E)-2-{[1-(4-fluorobenzyl)-1H-indol-3-yl]methylidene}hydrazinecarboxylate
CID 6878918
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 6887135
ethyl (2E)-2-{[2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrol-3-yl]methylidene}hydrazinecarboxylate
CID 6880912
N'-[(E)-(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-YL)methylidene]ethoxycarbohydrazide
CID 9690200
N'-[(E)-(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-YL)methylidene]methoxycarbohydrazide
CID 21157845
1-[4-(2,5-Dimethyl-pyrrol-1-yl)-phenyl]-ethanone,O-(1-naphthylaminocarbonyl)oxime
CID 44479144
methyl (2E)-2-{[1-(4-fluorobenzyl)-1H-indol-3-yl]methylidene}hydrazinecarboxylate
CID 6883724
N'-[(E)-[1-(4-Ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-YL]methylidene]methoxycarbohydrazide
CID 21157862
N'-[(E)-[1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-YL]methylidene]methoxycarbohydrazide
CID 46499169
methyl 2-[(1-benzyl-2-methyl-1H-indol-3-yl)methylene]hydrazinecarboxylate
CID 5349909
N'-[(Z)-(1,2-Dimethyl-1H-indol-3-YL)methylidene]methoxycarbohydrazide
CID 5399646

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate (CID 6883662) is methyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate is COC(=O)N/N=C/c1cc(C)n(-c2cccc3ccccc23)c1C.
What is the InChIKey of methyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate?
The InChIKey is FWTIQLVNDVVICM-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-13-11-16(12-20-21-19(23)24-3)14(2)22(13)18-10-6-8-15-7-4-5-9-17(15)18/h4-12H,1-3H3,(H,21,23)/b20-12+.
What are the key properties of methyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate?
methyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate has a molecular weight of 321.38 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]carbamate is sourced from PubChem (CID 6883662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).