1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea

C21H21BrN4O — CID 3386870

IUPAC1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1cc(C)n(-c2cccc(Br)c2)c1C
InChIInChI=1S/C21H21BrN4O/c1-14-7-4-5-10-20(14)24-21(27)25-23-13-17-11-15(2)26(16(17)3)19-9-6-8-18(22)12-19/h4-13H,1-3H3,(H2,24,25,27)
InChIKeyGUONRZKYLYRWNI-UHFFFAOYSA-N
MW425.33 g/mol
LogP5.32
Rot. Bonds4

About 1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea

1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 3386870) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID3386870
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1cc(C)n(-c2cccc(Br)c2)c1C
InChIInChI=1S/C21H21BrN4O/c1-14-7-4-5-10-20(14)24-21(27)25-23-13-17-11-15(2)26(16(17)3)19-9-6-8-18(22)12-19/h4-13H,1-3H3,(H2,24,25,27)
InChIKeyGUONRZKYLYRWNI-UHFFFAOYSA-N
XLogP5.32
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 55.32
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

1-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3486460
1-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3980909
N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 98057923
1-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4012658
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94837211
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235
1-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3947512
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
CID 5443233
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline
CID 126070624
(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850988
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 94838026
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide
CID 92851081

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea (CID 3386870) is 1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NN=Cc1cc(C)n(-c2cccc(Br)c2)c1C.
What is the InChIKey of 1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is GUONRZKYLYRWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O/c1-14-7-4-5-10-20(14)24-21(27)25-23-13-17-11-15(2)26(16(17)3)19-9-6-8-18(22)12-19/h4-13H,1-3H3,(H2,24,25,27).
What are the key properties of 1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 425.33 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 3386870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).