1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea

C17H26FN3O2 — CID 110900135

IUPAC1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea
SMILESCCCCNC(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1
InChIInChI=1S/C17H26FN3O2/c1-2-3-8-19-17(23)20-12-13-4-5-16(15(18)11-13)21-9-6-14(22)7-10-21/h4-5,11,14,22H,2-3,6-10,12H2,1H3,(H2,19,20,23)
InChIKeyMQKZGSJBYCPSOM-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.39
Rot. Bonds6

About 1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea

1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea (PubChem CID 110900135) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea
PubChem CID110900135
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea
SMILESCCCCNC(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1
InChIInChI=1S/C17H26FN3O2/c1-2-3-8-19-17(23)20-12-13-4-5-16(15(18)11-13)21-9-6-14(22)7-10-21/h4-5,11,14,22H,2-3,6-10,12H2,1H3,(H2,19,20,23)
InChIKeyMQKZGSJBYCPSOM-UHFFFAOYSA-N
XLogP2.39
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.39
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

1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-pent-3-enylurea
CID 111336700
1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(2-methylcyclopropyl)urea
CID 110929833
1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(1-methylcyclobutyl)urea
CID 109397854
1-ethyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylurea
CID 110922120
N-benzyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylcarbamoylamino]-N-methylpropanamide
CID 86880649
N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 110904323
2-cyclopentyl-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 87036335
3-fluoro-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyridine-4-carboxamide
CID 111458172
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 87037648
N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide
CID 71886355
1-[2-fluoro-4-(propylaminomethyl)phenyl]piperidine-4-carboxamide
CID 43280798
2-anilino-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]benzamide
CID 60579710

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea (CID 110900135) is 1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea is CCCCNC(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1.
What is the InChIKey of 1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea?
The InChIKey is MQKZGSJBYCPSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-2-3-8-19-17(23)20-12-13-4-5-16(15(18)11-13)21-9-6-14(22)7-10-21/h4-5,11,14,22H,2-3,6-10,12H2,1H3,(H2,19,20,23).
What are the key properties of 1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea?
1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea has a molecular weight of 323.41 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 110900135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).