1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea

C20H21N5O — CID 6280000

IUPAC1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea
SMILESCN(C)c1ccc(-n2cccc2/C=N\NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H21N5O/c1-24(2)17-10-12-18(13-11-17)25-14-6-9-19(25)15-21-23-20(26)22-16-7-4-3-5-8-16/h3-15H,1-2H3,(H2,22,23,26)/b21-15-
InChIKeyIMROXICUQTWMCC-QNGOZBTKSA-N
MW347.42 g/mol
LogP3.70
Rot. Bonds5

About 1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea

1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea (PubChem CID 6280000) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea
PubChem CID6280000
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea
SMILESCN(C)c1ccc(-n2cccc2/C=N\NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H21N5O/c1-24(2)17-10-12-18(13-11-17)25-14-6-9-19(25)15-21-23-20(26)22-16-7-4-3-5-8-16/h3-15H,1-2H3,(H2,22,23,26)/b21-15-
InChIKeyIMROXICUQTWMCC-QNGOZBTKSA-N
XLogP3.70
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pyrrol(64)', '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

N-[(E)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]acetamide
CID 7256184
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylurea
CID 6875641
1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea
CID 6450773
1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea
CID 126028198
[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 5425600
1-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4562034
1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(4-methoxyphenyl)urea
CID 126019313
2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 3596079
4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 3722683
N-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-phenylacetamide
CID 4556577
[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
CID 957187
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide
CID 126027034

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea (CID 6280000) is 1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea is CN(C)c1ccc(-n2cccc2/C=N\NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea?
The InChIKey is IMROXICUQTWMCC-QNGOZBTKSA-N. The full InChI is InChI=1S/C20H21N5O/c1-24(2)17-10-12-18(13-11-17)25-14-6-9-19(25)15-21-23-20(26)22-16-7-4-3-5-8-16/h3-15H,1-2H3,(H2,22,23,26)/b21-15-.
What are the key properties of 1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea?
1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea has a molecular weight of 347.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 6280000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).