1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea

C19H30FN3O — CID 78892593

IUPAC1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCN(CCCCNC(=O)N(C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C19H30FN3O/c1-16-8-12-23(13-9-16)11-4-3-10-21-19(24)22(2)15-17-6-5-7-18(20)14-17/h5-7,14,16H,3-4,8-13,15H2,1-2H3,(H,21,24)
InChIKeyLGKLCVNEICFCMV-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.48
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea

1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea (PubChem CID 78892593) has the molecular formula C19H30FN3O and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea
PubChem CID78892593
Molecular FormulaC19H30FN3O
Molecular Weight335.47 g/mol
Exact Mass335.24
IUPAC Name1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCN(CCCCNC(=O)N(C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C19H30FN3O/c1-16-8-12-23(13-9-16)11-4-3-10-21-19(24)22(2)15-17-6-5-7-18(20)14-17/h5-7,14,16H,3-4,8-13,15H2,1-2H3,(H,21,24)
InChIKeyLGKLCVNEICFCMV-UHFFFAOYSA-N
XLogP3.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111285241
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 86826853
1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea
CID 87004078
N-[(3-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679808
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111285864
5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686189
1-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8530730
1-[(3-fluorophenyl)methyl]-1-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 86999693
3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid
CID 122001518
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388110
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184
(E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
CID 47888977

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea (CID 78892593) is 1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea is CC1CCN(CCCCNC(=O)N(C)Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
The InChIKey is LGKLCVNEICFCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O/c1-16-8-12-23(13-9-16)11-4-3-10-21-19(24)22(2)15-17-6-5-7-18(20)14-17/h5-7,14,16H,3-4,8-13,15H2,1-2H3,(H,21,24).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea has a molecular weight of 335.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 78892593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).