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

C17H26ClFN4O3 — CID 120988664

IUPAC1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
SMILESCOCC(N)C(=O)N1CCCC(CNC(=O)Nc2cccc(F)c2)C1.Cl
InChIInChI=1S/C17H25FN4O3.ClH/c1-25-11-15(19)16(23)22-7-3-4-12(10-22)9-20-17(24)21-14-6-2-5-13(18)8-14;/h2,5-6,8,12,15H,3-4,7,9-11,19H2,1H3,(H2,20,21,24);1H
InChIKeyVJKAXOBCKISVHA-UHFFFAOYSA-N
MW388.87 g/mol
LogP1.58
Rot. Bonds6

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

1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride (PubChem CID 120988664) has the molecular formula C17H26ClFN4O3 and a molecular weight of 388.87 g/mol. Its IUPAC name is 1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
PubChem CID120988664
Molecular FormulaC17H26ClFN4O3
Molecular Weight388.87 g/mol
Exact Mass388.17
IUPAC Name1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
SMILESCOCC(N)C(=O)N1CCCC(CNC(=O)Nc2cccc(F)c2)C1.Cl
InChIInChI=1S/C17H25FN4O3.ClH/c1-25-11-15(19)16(23)22-7-3-4-12(10-22)9-20-17(24)21-14-6-2-5-13(18)8-14;/h2,5-6,8,12,15H,3-4,7,9-11,19H2,1H3,(H2,20,21,24);1H
InChIKeyVJKAXOBCKISVHA-UHFFFAOYSA-N
XLogP1.58
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119761814
1-(3-fluorophenyl)-3-[[1-[2-(methylamino)acetyl]piperidin-3-yl]methyl]urea;hydrochloride
CID 119761796
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-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 119950913
1-[[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119310869
1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823
(2R)-2-[(3R)-3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]propanamide
CID 95144992
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
N-[3-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]phenyl]propanamide
CID 56504192
N-[[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]phenyl]methyl]acetamide
CID 56504186

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride?
The IUPAC name of 1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride (CID 120988664) is 1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride.
What is the SMILES notation for 1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride?
The canonical SMILES for 1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride is COCC(N)C(=O)N1CCCC(CNC(=O)Nc2cccc(F)c2)C1.Cl.
What is the InChIKey of 1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride?
The InChIKey is VJKAXOBCKISVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O3.ClH/c1-25-11-15(19)16(23)22-7-3-4-12(10-22)9-20-17(24)21-14-6-2-5-13(18)8-14;/h2,5-6,8,12,15H,3-4,7,9-11,19H2,1H3,(H2,20,21,24);1H.
What are the key properties of 1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride?
1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride has a molecular weight of 388.87 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride is sourced from PubChem (CID 120988664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).