1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea

C18H20BrN3O — CID 108992487

IUPAC1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(N3CCCC3)cc2)ccc1Br
InChIInChI=1S/C18H20BrN3O/c1-13-12-15(6-9-17(13)19)21-18(23)20-14-4-7-16(8-5-14)22-10-2-3-11-22/h4-9,12H,2-3,10-11H2,1H3,(H2,20,21,23)
InChIKeyKYOXIDQINIPFLK-UHFFFAOYSA-N
MW374.28 g/mol
LogP5.00
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea

1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea (PubChem CID 108992487) has the molecular formula C18H20BrN3O and a molecular weight of 374.28 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
PubChem CID108992487
Molecular FormulaC18H20BrN3O
Molecular Weight374.28 g/mol
Exact Mass373.08
IUPAC Name1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(N3CCCC3)cc2)ccc1Br
InChIInChI=1S/C18H20BrN3O/c1-13-12-15(6-9-17(13)19)21-18(23)20-14-4-7-16(8-5-14)22-10-2-3-11-22/h4-9,12H,2-3,10-11H2,1H3,(H2,20,21,23)
InChIKeyKYOXIDQINIPFLK-UHFFFAOYSA-N
XLogP5.00
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.28
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108992513
1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992265
1-(4-piperidin-1-ylphenyl)-3-pyridin-4-ylurea
CID 110706498
1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991650
N-(4-bromo-3-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690820
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
N-(4-bromo-3-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901793
1-(3,5-dichlorophenyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108992520
1-(4-bromo-3-methylphenyl)-3-(2,6-difluorophenyl)urea
CID 108992661
N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6979251
1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108991715

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea (CID 108992487) is 1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea is Cc1cc(NC(=O)Nc2ccc(N3CCCC3)cc2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea?
The InChIKey is KYOXIDQINIPFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O/c1-13-12-15(6-9-17(13)19)21-18(23)20-14-4-7-16(8-5-14)22-10-2-3-11-22/h4-9,12H,2-3,10-11H2,1H3,(H2,20,21,23).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea?
1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea has a molecular weight of 374.28 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 108992487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).