1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine

C29H36FN5O2 — CID 91284834

IUPAC1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine
SMILESCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCN(C#N)/C(N)=N/c1cc(C(C)=O)cc(C(C)=O)c1
InChIInChI=1S/C29H36FN5O2/c1-4-34-13-11-23(14-22-7-9-26(30)10-8-22)15-28(34)6-5-12-35(19-31)29(32)33-27-17-24(20(2)36)16-25(18-27)21(3)37/h7-10,16-18,23,28H,4-6,11-15H2,1-3H3,(H2,32,33)/t23-,28-/m0/s1
InChIKeyMWSVHDNCPHDKIS-FIPFOOKPSA-N
MW505.64 g/mol
LogP5.08
Rot. Bonds10

About 1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine

1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine (PubChem CID 91284834) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine
PubChem CID91284834
Molecular FormulaC29H36FN5O2
Molecular Weight505.64 g/mol
Exact Mass505.29
IUPAC Name1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine
SMILESCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCN(C#N)/C(N)=N/c1cc(C(C)=O)cc(C(C)=O)c1
InChIInChI=1S/C29H36FN5O2/c1-4-34-13-11-23(14-22-7-9-26(30)10-8-22)15-28(34)6-5-12-35(19-31)29(32)33-27-17-24(20(2)36)16-25(18-27)21(3)37/h7-10,16-18,23,28H,4-6,11-15H2,1-3H3,(H2,32,33)/t23-,28-/m0/s1
InChIKeyMWSVHDNCPHDKIS-FIPFOOKPSA-N
XLogP5.08
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea
CID 153458837
[N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea
CID 70109812
1-cyano-3-(3,5-diacetylphenyl)-2-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropyl]guanidine
CID 10278143
1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine
CID 18433304
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
1-cyano-1-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]-2-[4-(1-methyltetrazol-5-yl)phenyl]guanidine
CID 139991781
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 154807730
(2S)-2-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 70755897
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-N,2-dioxoacetamide
CID 167457452
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine?
The IUPAC name of 1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine (CID 91284834) is 1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine.
What is the SMILES notation for 1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine?
The canonical SMILES for 1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine is CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCN(C#N)/C(N)=N/c1cc(C(C)=O)cc(C(C)=O)c1.
What is the InChIKey of 1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine?
The InChIKey is MWSVHDNCPHDKIS-FIPFOOKPSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-4-34-13-11-23(14-22-7-9-26(30)10-8-22)15-28(34)6-5-12-35(19-31)29(32)33-27-17-24(20(2)36)16-25(18-27)21(3)37/h7-10,16-18,23,28H,4-6,11-15H2,1-3H3,(H2,32,33)/t23-,28-/m0/s1.
What are the key properties of 1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine?
1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine has a molecular weight of 505.64 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine is sourced from PubChem (CID 91284834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).