3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea

C21H33FN4O — CID 131672068

IUPAC3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea
SMILESCN1CCC2(CCCN(Cc3cccc(F)c3)C2CNC(=O)N(C)C)CC1
InChIInChI=1S/C21H33FN4O/c1-24(2)20(27)23-15-19-21(9-12-25(3)13-10-21)8-5-11-26(19)16-17-6-4-7-18(22)14-17/h4,6-7,14,19H,5,8-13,15-16H2,1-3H3,(H,23,27)
InChIKeyZZIUAFUJSSIKKK-UHFFFAOYSA-N
MW376.52 g/mol
LogP2.77
Rot. Bonds4

About 3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea

3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea (PubChem CID 131672068) has the molecular formula C21H33FN4O and a molecular weight of 376.52 g/mol. Its IUPAC name is 3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea
PubChem CID131672068
Molecular FormulaC21H33FN4O
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC Name3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea
SMILESCN1CCC2(CCCN(Cc3cccc(F)c3)C2CNC(=O)N(C)C)CC1
InChIInChI=1S/C21H33FN4O/c1-24(2)20(27)23-15-19-21(9-12-25(3)13-10-21)8-5-11-26(19)16-17-6-4-7-18(22)14-17/h4,6-7,14,19H,5,8-13,15-16H2,1-3H3,(H,23,27)
InChIKeyZZIUAFUJSSIKKK-UHFFFAOYSA-N
XLogP2.77
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea with MolForge

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Related Compounds

N-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 110111262
3-[(3S,3aR,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
CID 97461325
4-[(3-fluorophenyl)methylamino]-1-methylpiperidine-4-carboxamide
CID 70952142
1-[(3-fluorophenyl)methyl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 53013550
2-(3-fluorophenyl)-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]acetamide
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(3S)-N-[2-(dimethylamino)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94816306
ethyl (2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carboxylate
CID 765373
1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea
CID 118792353
4-[(3-fluorophenyl)methylamino]-N,N-dimethylpiperidine-1-carboxamide
CID 83201814
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-methylcyclobutanecarboxamide
CID 171335916
3-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62217691
3-[(3S)-1-[(3-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 42360456

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea (CID 131672068) is 3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea is CN1CCC2(CCCN(Cc3cccc(F)c3)C2CNC(=O)N(C)C)CC1.
What is the InChIKey of 3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea?
The InChIKey is ZZIUAFUJSSIKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O/c1-24(2)20(27)23-15-19-21(9-12-25(3)13-10-21)8-5-11-26(19)16-17-6-4-7-18(22)14-17/h4,6-7,14,19H,5,8-13,15-16H2,1-3H3,(H,23,27).
What are the key properties of 3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea?
3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea has a molecular weight of 376.52 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-fluorophenyl)methyl]-9-methyl-2,9-diazaspiro[5.5]undecan-1-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 131672068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).