methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate

C15H16IN3O2 — CID 6903958

IUPACmethyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(C)n(-c2ccc(I)cc2)c1C
InChIInChI=1S/C15H16IN3O2/c1-10-8-12(9-17-18-15(20)21-3)11(2)19(10)14-6-4-13(16)5-7-14/h4-9H,1-3H3,(H,18,20)/b17-9+
InChIKeyXOIDKPQTZNDRGG-RQZCQDPDSA-N
MW397.22 g/mol
LogP3.39
Rot. Bonds3

About methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate

methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate (PubChem CID 6903958) has the molecular formula C15H16IN3O2 and a molecular weight of 397.22 g/mol. Its IUPAC name is methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate
PubChem CID6903958
Molecular FormulaC15H16IN3O2
Molecular Weight397.22 g/mol
Exact Mass397.03
IUPAC Namemethyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(C)n(-c2ccc(I)cc2)c1C
InChIInChI=1S/C15H16IN3O2/c1-10-8-12(9-17-18-15(20)21-3)11(2)19(10)14-6-4-13(16)5-7-14/h4-9H,1-3H3,(H,18,20)/b17-9+
InChIKeyXOIDKPQTZNDRGG-RQZCQDPDSA-N
XLogP3.39
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 53.39
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]carbamate
CID 6289784
N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 6882697
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
N-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 2451315
[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 878182
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126032033
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126033897
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034926
N'-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 6871559
(2S)-N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-iodophenyl)sulfonylamino]-3-phenylpropanamide
CID 126005296
[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea
CID 6710855
N-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 94836741

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate (CID 6903958) is methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate is COC(=O)N/N=C/c1cc(C)n(-c2ccc(I)cc2)c1C.
What is the InChIKey of methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate?
The InChIKey is XOIDKPQTZNDRGG-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H16IN3O2/c1-10-8-12(9-17-18-15(20)21-3)11(2)19(10)14-6-4-13(16)5-7-14/h4-9H,1-3H3,(H,18,20)/b17-9+.
What are the key properties of methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate?
methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate has a molecular weight of 397.22 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate is sourced from PubChem (CID 6903958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).