[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea

C16H20N4O — CID 878182

IUPAC[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
SMILESCc1ccc(-n2c(C)cc(C=NNC(N)=O)c2C)cc1C
InChIInChI=1S/C16H20N4O/c1-10-5-6-15(7-11(10)2)20-12(3)8-14(13(20)4)9-18-19-16(17)21/h5-9H,1-4H3,(H3,17,19,21)
InChIKeyXNEBYCKXXSXXQT-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.71
Rot. Bonds3

About [[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea

[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea (PubChem CID 878182) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is [[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
PubChem CID878182
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
SMILESCc1ccc(-n2c(C)cc(C=NNC(N)=O)c2C)cc1C
InChIInChI=1S/C16H20N4O/c1-10-5-6-15(7-11(10)2)20-12(3)8-14(13(20)4)9-18-19-16(17)21/h5-9H,1-4H3,(H3,17,19,21)
InChIKeyXNEBYCKXXSXXQT-UHFFFAOYSA-N
XLogP2.71
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea
CID 6710855
N'-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836782
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850815
(2S)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 94838551
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126137804
N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 94836817
[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 126002556
N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 94836814
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 124546755
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 3128323
methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate
CID 6903958
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 94837679

Frequently Asked Questions

What is the IUPAC name of [[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The IUPAC name of [[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea (CID 878182) is [[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea.
What is the SMILES notation for [[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The canonical SMILES for [[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea is Cc1ccc(-n2c(C)cc(C=NNC(N)=O)c2C)cc1C.
What is the InChIKey of [[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The InChIKey is XNEBYCKXXSXXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-10-5-6-15(7-11(10)2)20-12(3)8-14(13(20)4)9-18-19-16(17)21/h5-9H,1-4H3,(H3,17,19,21).
What are the key properties of [[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea has a molecular weight of 284.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea is sourced from PubChem (CID 878182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).