1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride

C18H28ClFN4O2 — CID 69227173

IUPAC1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
SMILESCC(C)(C)C(N)C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C18H27FN4O2.ClH/c1-18(2,3)15(20)16(24)23-10-8-14(9-11-23)22-17(25)21-13-6-4-12(19)5-7-13;/h4-7,14-15H,8-11,20H2,1-3H3,(H2,21,22,25);1H
InChIKeyVNOGOZLRQUVNCH-UHFFFAOYSA-N
MW386.90 g/mol
LogP2.73
Rot. Bonds3

About 1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride

1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride (PubChem CID 69227173) has the molecular formula C18H28ClFN4O2 and a molecular weight of 386.90 g/mol. Its IUPAC name is 1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
PubChem CID69227173
Molecular FormulaC18H28ClFN4O2
Molecular Weight386.90 g/mol
Exact Mass386.19
IUPAC Name1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
SMILESCC(C)(C)C(N)C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C18H27FN4O2.ClH/c1-18(2,3)15(20)16(24)23-10-8-14(9-11-23)22-17(25)21-13-6-4-12(19)5-7-13;/h4-7,14-15H,8-11,20H2,1-3H3,(H2,21,22,25);1H
InChIKeyVNOGOZLRQUVNCH-UHFFFAOYSA-N
XLogP2.73
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119734475
1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 120788437
1-(4-fluorophenyl)-3-[1-[2-(methylamino)acetyl]piperidin-4-yl]urea
CID 119734443
1-[1-(4-aminobutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 119295427
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
(2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 67538923
1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 119310461
1-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 95302516
2-amino-1-(4-anilinopiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 77309770
1-[1-(2-aminobenzoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119944747
1-(4-fluorophenyl)-3-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]urea;hydrochloride
CID 119734456
1-(4-fluorophenyl)-3-[1-(piperidine-4-carbonyl)pyrrolidin-3-yl]urea
CID 119310459

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride?
The IUPAC name of 1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride (CID 69227173) is 1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride.
What is the SMILES notation for 1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride?
The canonical SMILES for 1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride is CC(C)(C)C(N)C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride?
The InChIKey is VNOGOZLRQUVNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O2.ClH/c1-18(2,3)15(20)16(24)23-10-8-14(9-11-23)22-17(25)21-13-6-4-12(19)5-7-13;/h4-7,14-15H,8-11,20H2,1-3H3,(H2,21,22,25);1H.
What are the key properties of 1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride?
1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride has a molecular weight of 386.90 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride is sourced from PubChem (CID 69227173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).