1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea

C24H32FN3O3 — CID 22393322

IUPAC1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
SMILESCOc1ccc(OC)c(NC(=O)NCCCN2CCCC(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C24H32FN3O3/c1-30-21-10-11-23(31-2)22(16-21)27-24(29)26-12-4-14-28-13-3-5-19(17-28)15-18-6-8-20(25)9-7-18/h6-11,16,19H,3-5,12-15,17H2,1-2H3,(H2,26,27,29)
InChIKeyLQCDEHZHRGGQSA-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.31
Rot. Bonds9

About 1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea

1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea (PubChem CID 22393322) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
PubChem CID22393322
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
SMILESCOc1ccc(OC)c(NC(=O)NCCCN2CCCC(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C24H32FN3O3/c1-30-21-10-11-23(31-2)22(16-21)27-24(29)26-12-4-14-28-13-3-5-19(17-28)15-18-6-8-20(25)9-7-18/h6-11,16,19H,3-5,12-15,17H2,1-2H3,(H2,26,27,29)
InChIKeyLQCDEHZHRGGQSA-UHFFFAOYSA-N
XLogP4.31
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea
CID 22393472
1-(3-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393401
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393477
1-(4-fluorophenyl)-3-[3-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393448
N-(2,5-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43920049
1-(2,3-dihydro-1H-indol-5-yl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393444
1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea
CID 22393300
methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163719
methyl 3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163717
1-(5-chloro-2-methoxyphenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 22430341
1-[3-(3-benzylpiperidin-1-yl)propyl]-3-(3-ethoxyphenyl)urea
CID 70135068
1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 39977337

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea (CID 22393322) is 1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea is COc1ccc(OC)c(NC(=O)NCCCN2CCCC(Cc3ccc(F)cc3)C2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The InChIKey is LQCDEHZHRGGQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-30-21-10-11-23(31-2)22(16-21)27-24(29)26-12-4-14-28-13-3-5-19(17-28)15-18-6-8-20(25)9-7-18/h6-11,16,19H,3-5,12-15,17H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea has a molecular weight of 429.54 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea is sourced from PubChem (CID 22393322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).