1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea

C24H21ClN4O — CID 163481561

IUPAC1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(C3=C(c4ccccc4)N=C(N)C3)c2)cc1Cl
InChIInChI=1S/C24H21ClN4O/c1-15-10-11-19(13-21(15)25)28-24(30)27-18-9-5-8-17(12-18)20-14-22(26)29-23(20)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,26,29)(H2,27,28,30)
InChIKeyCEZFCRSLBZKHTN-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.92
Rot. Bonds4

About 1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea

1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea (PubChem CID 163481561) has the molecular formula C24H21ClN4O and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea
PubChem CID163481561
Molecular FormulaC24H21ClN4O
Molecular Weight416.91 g/mol
Exact Mass416.14
IUPAC Name1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(C3=C(c4ccccc4)N=C(N)C3)c2)cc1Cl
InChIInChI=1S/C24H21ClN4O/c1-15-10-11-19(13-21(15)25)28-24(30)27-18-9-5-8-17(12-18)20-14-22(26)29-23(20)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,26,29)(H2,27,28,30)
InChIKeyCEZFCRSLBZKHTN-UHFFFAOYSA-N
XLogP5.92
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
1-(3-chloro-4-methylphenyl)-3-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 46387989
1-(3-chloro-4-methylphenyl)-3-(3-methylphenyl)urea
CID 727838
1-(3-chloro-4-methylphenyl)-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea
CID 70940291
1-(3-chloro-4-methylphenyl)-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 66919861
1-[3-(aminomethyl)phenyl]-3-(3-chloro-4-methylphenyl)urea
CID 63254609
1-(3-chloro-4-methylphenyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 122286290
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(3-chloro-4-methylphenyl)-3-(2,6-difluorophenyl)urea
CID 108991867
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
4-[(3-chloro-4-methylphenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 63651885
1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-methylphenyl)urea
CID 51046135

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea (CID 163481561) is 1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cccc(C3=C(c4ccccc4)N=C(N)C3)c2)cc1Cl.
What is the InChIKey of 1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is CEZFCRSLBZKHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O/c1-15-10-11-19(13-21(15)25)28-24(30)27-18-9-5-8-17(12-18)20-14-22(26)29-23(20)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,26,29)(H2,27,28,30).
What are the key properties of 1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea?
1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea has a molecular weight of 416.91 g/mol, XLogP of 5.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-5-phenyl-3H-pyrrol-4-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea is sourced from PubChem (CID 163481561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).