1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride

C17H26ClFN4O2 — CID 119761814

IUPAC1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
SMILESCC(N)CC(=O)N1CCCC(CNC(=O)Nc2cccc(F)c2)C1.Cl
InChIInChI=1S/C17H25FN4O2.ClH/c1-12(19)8-16(23)22-7-3-4-13(11-22)10-20-17(24)21-15-6-2-5-14(18)9-15;/h2,5-6,9,12-13H,3-4,7-8,10-11,19H2,1H3,(H2,20,21,24);1H
InChIKeyWOHLGLVEGQAZTR-UHFFFAOYSA-N
MW372.87 g/mol
LogP2.34
Rot. Bonds5

About 1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride

1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride (PubChem CID 119761814) has the molecular formula C17H26ClFN4O2 and a molecular weight of 372.87 g/mol. Its IUPAC name is 1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
PubChem CID119761814
Molecular FormulaC17H26ClFN4O2
Molecular Weight372.87 g/mol
Exact Mass372.17
IUPAC Name1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
SMILESCC(N)CC(=O)N1CCCC(CNC(=O)Nc2cccc(F)c2)C1.Cl
InChIInChI=1S/C17H25FN4O2.ClH/c1-12(19)8-16(23)22-7-3-4-13(11-22)10-20-17(24)21-15-6-2-5-14(18)9-15;/h2,5-6,9,12-13H,3-4,7-8,10-11,19H2,1H3,(H2,20,21,24);1H
InChIKeyWOHLGLVEGQAZTR-UHFFFAOYSA-N
XLogP2.34
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-3-[[1-[2-(methylamino)acetyl]piperidin-3-yl]methyl]urea;hydrochloride
CID 119761796
1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 119950913
1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 120988664
(2R)-2-[(3R)-3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]propanamide
CID 95144992
1-[[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119310869
1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 51134754
1-(3-fluorophenyl)-3-[[(3R)-1-[(2R)-2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 52522857
1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823
1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea
CID 56502656
1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 120848105
1-(3-fluorophenyl)-3-[[1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]piperidin-3-yl]methyl]urea
CID 56503164

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride?
The IUPAC name of 1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride (CID 119761814) is 1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride.
What is the SMILES notation for 1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride?
The canonical SMILES for 1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride is CC(N)CC(=O)N1CCCC(CNC(=O)Nc2cccc(F)c2)C1.Cl.
What is the InChIKey of 1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride?
The InChIKey is WOHLGLVEGQAZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2.ClH/c1-12(19)8-16(23)22-7-3-4-13(11-22)10-20-17(24)21-15-6-2-5-14(18)9-15;/h2,5-6,9,12-13H,3-4,7-8,10-11,19H2,1H3,(H2,20,21,24);1H.
What are the key properties of 1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride?
1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride has a molecular weight of 372.87 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride is sourced from PubChem (CID 119761814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).