1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea

C20H20N4O2 — CID 126028198

IUPAC1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea
SMILESCc1ccc(NC(=O)N/N=C/c2cccn2-c2ccc(O)cc2)cc1C
InChIInChI=1S/C20H20N4O2/c1-14-5-6-16(12-15(14)2)22-20(26)23-21-13-18-4-3-11-24(18)17-7-9-19(25)10-8-17/h3-13,25H,1-2H3,(H2,22,23,26)/b21-13+
InChIKeyQFTTWDUAXNXQQO-FYJGNVAPSA-N
MW348.41 g/mol
LogP3.96
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea

1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea (PubChem CID 126028198) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea
PubChem CID126028198
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea
SMILESCc1ccc(NC(=O)N/N=C/c2cccn2-c2ccc(O)cc2)cc1C
InChIInChI=1S/C20H20N4O2/c1-14-5-6-16(12-15(14)2)22-20(26)23-21-13-18-4-3-11-24(18)17-7-9-19(25)10-8-17/h3-13,25H,1-2H3,(H2,22,23,26)/b21-13+
InChIKeyQFTTWDUAXNXQQO-FYJGNVAPSA-N
XLogP3.96
TPSA78.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-(2-methylphenyl)-3-[(E)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 124548870
1-[(Z)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]-3-phenylurea
CID 6280000
[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea
CID 958256
1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(4-methoxyphenyl)urea
CID 126019313
1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea
CID 6450773
4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126249201
[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 5425600
3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 6111109
1-(3-methoxyphenyl)-3-[(1-methylpyrrol-2-yl)methylideneamino]urea
CID 3088717
1-(3,5-dihydroxyphenyl)-3-(3,4-dimethylphenyl)urea
CID 108895471
1-[4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]phenyl]ethanone
CID 126028963
methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate
CID 126028649

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea (CID 126028198) is 1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea is Cc1ccc(NC(=O)N/N=C/c2cccn2-c2ccc(O)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea?
The InChIKey is QFTTWDUAXNXQQO-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-5-6-16(12-15(14)2)22-20(26)23-21-13-18-4-3-11-24(18)17-7-9-19(25)10-8-17/h3-13,25H,1-2H3,(H2,22,23,26)/b21-13+.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea?
1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea has a molecular weight of 348.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea is sourced from PubChem (CID 126028198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).