1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea

C21H32FN3O2 — CID 60547597

IUPAC1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCCCN1CCCNC(=O)NC(c1ccc(F)cc1)C1CCCO1
InChIInChI=1S/C21H32FN3O2/c1-16-6-2-3-13-25(16)14-5-12-23-21(26)24-20(19-7-4-15-27-19)17-8-10-18(22)11-9-17/h8-11,16,19-20H,2-7,12-15H2,1H3,(H2,23,24,26)
InChIKeyCOSJOLCXCNIJCD-UHFFFAOYSA-N
MW377.50 g/mol
LogP3.61
Rot. Bonds7

About 1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea

1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea (PubChem CID 60547597) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea
PubChem CID60547597
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC Name1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCCCN1CCCNC(=O)NC(c1ccc(F)cc1)C1CCCO1
InChIInChI=1S/C21H32FN3O2/c1-16-6-2-3-13-25(16)14-5-12-23-21(26)24-20(19-7-4-15-27-19)17-8-10-18(22)11-9-17/h8-11,16,19-20H,2-7,12-15H2,1H3,(H2,23,24,26)
InChIKeyCOSJOLCXCNIJCD-UHFFFAOYSA-N
XLogP3.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94666661
1-(cyclopropylmethyl)-3-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]urea
CID 94666558
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea
CID 94666682
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(furan-3-ylmethyl)urea
CID 94666581
1-(4-fluorobenzoyl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 39965506
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea
CID 94337716
1-(4-fluorophenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]propan-1-amine
CID 43095992
3-[(4-fluorophenyl)sulfonylamino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
CID 51221562
(2R)-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 54991499
4-cyclopentyl-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]piperazine-1-carboxamide
CID 60547818
1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
CID 60544021
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-methylsulfanylbenzamide
CID 9473480

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea (CID 60547597) is 1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea is CC1CCCCN1CCCNC(=O)NC(c1ccc(F)cc1)C1CCCO1.
What is the InChIKey of 1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea?
The InChIKey is COSJOLCXCNIJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O2/c1-16-6-2-3-13-25(16)14-5-12-23-21(26)24-20(19-7-4-15-27-19)17-8-10-18(22)11-9-17/h8-11,16,19-20H,2-7,12-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea?
1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea has a molecular weight of 377.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 60547597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).