1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea

C21H27N3O — CID 108991715

IUPAC1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
SMILESCc1cccc(C(C)C)c1NC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H27N3O/c1-15(2)19-8-6-7-16(3)20(19)23-21(25)22-17-9-11-18(12-10-17)24-13-4-5-14-24/h6-12,15H,4-5,13-14H2,1-3H3,(H2,22,23,25)
InChIKeyDTXVIVKXIBYLOU-UHFFFAOYSA-N
MW337.47 g/mol
LogP5.36
Rot. Bonds4

About 1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea

1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea (PubChem CID 108991715) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
PubChem CID108991715
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
SMILESCc1cccc(C(C)C)c1NC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H27N3O/c1-15(2)19-8-6-7-16(3)20(19)23-21(25)22-17-9-11-18(12-10-17)24-13-4-5-14-24/h6-12,15H,4-5,13-14H2,1-3H3,(H2,22,23,25)
InChIKeyDTXVIVKXIBYLOU-UHFFFAOYSA-N
XLogP5.36
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 55.36
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-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991406
1-[4-(dimethylamino)phenyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 108894700
2-[methyl-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354484
1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991582
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 108873909
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 108870095
1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea
CID 112988776
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 5140990
1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992487
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992265

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea (CID 108991715) is 1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea is Cc1cccc(C(C)C)c1NC(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea?
The InChIKey is DTXVIVKXIBYLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-15(2)19-8-6-7-16(3)20(19)23-21(25)22-17-9-11-18(12-10-17)24-13-4-5-14-24/h6-12,15H,4-5,13-14H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea?
1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea has a molecular weight of 337.47 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 108991715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).