N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide

C27H44N4S — CID 134091993

IUPACN'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide
SMILESCSc1ccccc1N/C(=N/C1CCC(CC2CCC(N)CC2)CC1)N1CCCCC1C
InChIInChI=1S/C27H44N4S/c1-20-7-5-6-18-31(20)27(30-25-8-3-4-9-26(25)32-2)29-24-16-12-22(13-17-24)19-21-10-14-23(28)15-11-21/h3-4,8-9,20-24H,5-7,10-19,28H2,1-2H3,(H,29,30)
InChIKeyUWYPLYVPTRRNFZ-UHFFFAOYSA-N
MW456.74 g/mol
LogP6.52
Rot. Bonds5

About N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide

N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide (PubChem CID 134091993) has the molecular formula C27H44N4S and a molecular weight of 456.74 g/mol. Its IUPAC name is N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide
PubChem CID134091993
Molecular FormulaC27H44N4S
Molecular Weight456.74 g/mol
Exact Mass456.33
IUPAC NameN'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide
SMILESCSc1ccccc1N/C(=N/C1CCC(CC2CCC(N)CC2)CC1)N1CCCCC1C
InChIInChI=1S/C27H44N4S/c1-20-7-5-6-18-31(20)27(30-25-8-3-4-9-26(25)32-2)29-24-16-12-22(13-17-24)19-21-10-14-23(28)15-11-21/h3-4,8-9,20-24H,5-7,10-19,28H2,1-2H3,(H,29,30)
InChIKeyUWYPLYVPTRRNFZ-UHFFFAOYSA-N
XLogP6.52
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.74
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide
CID 134091987
2-[methyl-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 86906760
(2R)-N-(2-fluorophenyl)-2-methylpiperidine-1-carboxamide
CID 40611905
N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide
CID 134091927
2-methyl-N-(2-methylphenyl)piperidine-1-carboxamide
CID 6460442
N'-(3-ethoxypropyl)-N-(2-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide
CID 134091636
(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107642300
N'-(2-aminoethyl)-4-methyl-N-(2-methylsulfanylphenyl)piperazine-1-carboximidamide
CID 134088767
3-cyclopentyl-N-(2-methylsulfanylphenyl)propanamide
CID 112789217
2-(2-methylpiperidin-1-yl)-N-naphthalen-1-yl-2-oxoacetamide
CID 108523375
cyclopentyl-dimethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8876075
N-[(1-cyclopentylpiperidin-4-yl)methyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 16886771

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide?
The IUPAC name of N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide (CID 134091993) is N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide.
What is the SMILES notation for N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide?
The canonical SMILES for N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide is CSc1ccccc1N/C(=N/C1CCC(CC2CCC(N)CC2)CC1)N1CCCCC1C.
What is the InChIKey of N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide?
The InChIKey is UWYPLYVPTRRNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4S/c1-20-7-5-6-18-31(20)27(30-25-8-3-4-9-26(25)32-2)29-24-16-12-22(13-17-24)19-21-10-14-23(28)15-11-21/h3-4,8-9,20-24H,5-7,10-19,28H2,1-2H3,(H,29,30).
What are the key properties of N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide?
N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide has a molecular weight of 456.74 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide is sourced from PubChem (CID 134091993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).