1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea

C17H26FN3O2 — CID 111446794

IUPAC1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
SMILESCc1ccc(NC(=O)NCCCCN2CCCC2CO)c(F)c1
InChIInChI=1S/C17H26FN3O2/c1-13-6-7-16(15(18)11-13)20-17(23)19-8-2-3-9-21-10-4-5-14(21)12-22/h6-7,11,14,22H,2-5,8-10,12H2,1H3,(H2,19,20,23)
InChIKeyYWYMMBMNNPOIAN-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.49
Rot. Bonds7

About 1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea

1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea (PubChem CID 111446794) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
PubChem CID111446794
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
SMILESCc1ccc(NC(=O)NCCCCN2CCCC2CO)c(F)c1
InChIInChI=1S/C17H26FN3O2/c1-13-6-7-16(15(18)11-13)20-17(23)19-8-2-3-9-21-10-4-5-14(21)12-22/h6-7,11,14,22H,2-5,8-10,12H2,1H3,(H2,19,20,23)
InChIKeyYWYMMBMNNPOIAN-UHFFFAOYSA-N
XLogP2.49
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104556
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea
CID 95318276
N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide
CID 50968737
1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea
CID 97455332
1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 95763323
1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
CID 72890023
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111474555
N-(2-bromo-4-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942430
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(6-methyl-4-oxo-1H-quinolin-3-yl)urea
CID 92715399
3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 172863423
1-(3-chloro-2-fluorophenyl)-3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 118774897

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea (CID 111446794) is 1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea is Cc1ccc(NC(=O)NCCCCN2CCCC2CO)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
The InChIKey is YWYMMBMNNPOIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-13-6-7-16(15(18)11-13)20-17(23)19-8-2-3-9-21-10-4-5-14(21)12-22/h6-7,11,14,22H,2-5,8-10,12H2,1H3,(H2,19,20,23).
What are the key properties of 1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea?
1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea has a molecular weight of 323.41 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea is sourced from PubChem (CID 111446794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).