1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea

C22H35FN4O2 — CID 46884512

IUPAC1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea
SMILESCCN1CCC(N(C(=O)NCc2ccc(F)cc2)C2CCN(CCO)CC2)CC1
InChIInChI=1S/C22H35FN4O2/c1-2-25-11-7-20(8-12-25)27(21-9-13-26(14-10-21)15-16-28)22(29)24-17-18-3-5-19(23)6-4-18/h3-6,20-21,28H,2,7-17H2,1H3,(H,24,29)
InChIKeyMTVMRLPCFIRIFT-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.28
Rot. Bonds7

About 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea

1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea (PubChem CID 46884512) has the molecular formula C22H35FN4O2 and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea
PubChem CID46884512
Molecular FormulaC22H35FN4O2
Molecular Weight406.55 g/mol
Exact Mass406.27
IUPAC Name1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea
SMILESCCN1CCC(N(C(=O)NCc2ccc(F)cc2)C2CCN(CCO)CC2)CC1
InChIInChI=1S/C22H35FN4O2/c1-2-25-11-7-20(8-12-25)27(21-9-13-26(14-10-21)15-16-28)22(29)24-17-18-3-5-19(23)6-4-18/h3-6,20-21,28H,2,7-17H2,1H3,(H,24,29)
InChIKeyMTVMRLPCFIRIFT-UHFFFAOYSA-N
XLogP2.28
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-1-[3-[benzyl(tert-butylcarbamoyl)amino]-2-hydroxy-propyl]-3-tert-butyl-urea
CID 455825
4-{4-[(4-Fluorophenyl)methyl]-2,3-dioxopiperazin-1-YL}-N-(propan-2-YL)piperidine-1-carboxamide
CID 16027878
1-(1-Ethylpiperidin-4-yl)-3-(4-fluorobenzyl)-1-(piperidin-4-yl)urea
CID 46884511
N-benzhydryl-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 973438
N-benzyl-4-(2-hydroxyethyl)-1-piperazinecarboxamide
CID 6457755
N-(1-benzylpiperidin-4-yl)piperidine-1-carboxamide
CID 44387751
US11485731, Example 1BF
CID 142428361
N-[(4-fluorophenyl)methyl]-4-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 16033526
1-Cyclohexyl-3-(2-(4-fluorophenyl)-2-morpholinoethyl)urea
CID 18589037
N-(1-benzylpiperidin-4-yl)-3-hydroxypiperidine-1-carboxamide
CID 47023586
1-[1-[(3-Fluorophenyl)methyl]piperidin-4-yl]-1-(oxan-4-yl)-3-(2-phenylethyl)urea
CID 91916290
(3S,4R)-4-[(acetylamino)methyl]-3-(dimethylamino)-N-(4-fluorobenzyl)tetrahydro-1(2H)-pyridinecarboxamide
CID 91920907

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea?
The IUPAC name of 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea (CID 46884512) is 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea is CCN1CCC(N(C(=O)NCc2ccc(F)cc2)C2CCN(CCO)CC2)CC1.
What is the InChIKey of 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea?
The InChIKey is MTVMRLPCFIRIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN4O2/c1-2-25-11-7-20(8-12-25)27(21-9-13-26(14-10-21)15-16-28)22(29)24-17-18-3-5-19(23)6-4-18/h3-6,20-21,28H,2,7-17H2,1H3,(H,24,29).
What are the key properties of 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea?
1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea has a molecular weight of 406.55 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-1-[1-(2-hydroxyethyl)piperidin-4-yl]urea is sourced from PubChem (CID 46884512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).