1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride

C17H28ClFN4O — CID 120848105

IUPAC1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
SMILESCC(C)(N)CN1CCCC(CNC(=O)Nc2cccc(F)c2)C1.Cl
InChIInChI=1S/C17H27FN4O.ClH/c1-17(2,19)12-22-8-4-5-13(11-22)10-20-16(23)21-15-7-3-6-14(18)9-15;/h3,6-7,9,13H,4-5,8,10-12,19H2,1-2H3,(H2,20,21,23);1H
InChIKeyKUUYUTLTIMFXJA-UHFFFAOYSA-N
MW358.89 g/mol
LogP2.82
Rot. Bonds5

About 1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride

1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride (PubChem CID 120848105) has the molecular formula C17H28ClFN4O and a molecular weight of 358.89 g/mol. Its IUPAC name is 1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
PubChem CID120848105
Molecular FormulaC17H28ClFN4O
Molecular Weight358.89 g/mol
Exact Mass358.19
IUPAC Name1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
SMILESCC(C)(N)CN1CCCC(CNC(=O)Nc2cccc(F)c2)C1.Cl
InChIInChI=1S/C17H27FN4O.ClH/c1-17(2,19)12-22-8-4-5-13(11-22)10-20-16(23)21-15-7-3-6-14(18)9-15;/h3,6-7,9,13H,4-5,8,10-12,19H2,1-2H3,(H2,20,21,23);1H
InChIKeyKUUYUTLTIMFXJA-UHFFFAOYSA-N
XLogP2.82
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.82
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-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
1-(3-fluorophenyl)-3-[[(3R)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]urea
CID 95249817
(2R)-2-[(3R)-3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]propanamide
CID 95144992
1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119761814
1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 120988664
1-[[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119310869
1-(2-amino-2-methylpropyl)-N-(3-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120848161
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
N'-(3-fluorophenyl)-N-[[(3R)-1-propylpiperidin-3-yl]methyl]oxamide
CID 95197793
1-(3-fluorophenyl)-3-[[1-[2-(2-phenoxyethoxy)ethyl]piperidin-3-yl]methyl]urea
CID 86904453
1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride?
The IUPAC name of 1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride (CID 120848105) is 1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride.
What is the SMILES notation for 1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride?
The canonical SMILES for 1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride is CC(C)(N)CN1CCCC(CNC(=O)Nc2cccc(F)c2)C1.Cl.
What is the InChIKey of 1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride?
The InChIKey is KUUYUTLTIMFXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O.ClH/c1-17(2,19)12-22-8-4-5-13(11-22)10-20-16(23)21-15-7-3-6-14(18)9-15;/h3,6-7,9,13H,4-5,8,10-12,19H2,1-2H3,(H2,20,21,23);1H.
What are the key properties of 1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride?
1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride has a molecular weight of 358.89 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride is sourced from PubChem (CID 120848105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).