1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride

C19H30ClFN4O2 — CID 119541243

IUPAC1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC(CNC)C1.Cl
InChIInChI=1S/C19H29FN4O2.ClH/c1-3-4-17(18(25)24-10-9-15(13-24)11-21-2)23-19(26)22-12-14-5-7-16(20)8-6-14;/h5-8,15,17,21H,3-4,9-13H2,1-2H3,(H2,22,23,26);1H
InChIKeyLYMFDJXADOOXJL-UHFFFAOYSA-N
MW400.93 g/mol
LogP2.28
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride

1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride (PubChem CID 119541243) has the molecular formula C19H30ClFN4O2 and a molecular weight of 400.93 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride
PubChem CID119541243
Molecular FormulaC19H30ClFN4O2
Molecular Weight400.93 g/mol
Exact Mass400.20
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC(CNC)C1.Cl
InChIInChI=1S/C19H29FN4O2.ClH/c1-3-4-17(18(25)24-10-9-15(13-24)11-21-2)23-19(26)22-12-14-5-7-16(20)8-6-14;/h5-8,15,17,21H,3-4,9-13H2,1-2H3,(H2,22,23,26);1H
InChIKeyLYMFDJXADOOXJL-UHFFFAOYSA-N
XLogP2.28
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[4-(ethylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride
CID 119647170
1-[(4-fluorophenyl)methyl]-3-[1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]urea
CID 42933803
1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea
CID 119409965
1-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251312
N-(cyclohexylmethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24678029
1-[(4-fluorophenyl)methyl]-3-[1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]urea
CID 42883941
1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 55502915
N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-phenylacetamide
CID 119539209
1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea
CID 112808098
2-[4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55518440
1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]urea
CID 55754127
4-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]-N-phenylpiperidine-1-carboxamide
CID 46537350

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride (CID 119541243) is 1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride is CCCC(NC(=O)NCc1ccc(F)cc1)C(=O)N1CCC(CNC)C1.Cl.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride?
The InChIKey is LYMFDJXADOOXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O2.ClH/c1-3-4-17(18(25)24-10-9-15(13-24)11-21-2)23-19(26)22-12-14-5-7-16(20)8-6-14;/h5-8,15,17,21H,3-4,9-13H2,1-2H3,(H2,22,23,26);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride?
1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride is sourced from PubChem (CID 119541243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).