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

C25H40N4OS — CID 134091987

IUPACN'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide
SMILESCSc1ccccc1N/C(=N/C1CCC(CC2CCC(N)CC2)CC1)N1CCOCC1
InChIInChI=1S/C25H40N4OS/c1-31-24-5-3-2-4-23(24)28-25(29-14-16-30-17-15-29)27-22-12-8-20(9-13-22)18-19-6-10-21(26)11-7-19/h2-5,19-22H,6-18,26H2,1H3,(H,27,28)
InChIKeyWPUXNOJMZIECSZ-UHFFFAOYSA-N
MW444.69 g/mol
LogP4.97
Rot. Bonds5

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

N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide (PubChem CID 134091987) has the molecular formula C25H40N4OS and a molecular weight of 444.69 g/mol. Its IUPAC name is N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide
PubChem CID134091987
Molecular FormulaC25H40N4OS
Molecular Weight444.69 g/mol
Exact Mass444.29
IUPAC NameN'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide
SMILESCSc1ccccc1N/C(=N/C1CCC(CC2CCC(N)CC2)CC1)N1CCOCC1
InChIInChI=1S/C25H40N4OS/c1-31-24-5-3-2-4-23(24)28-25(29-14-16-30-17-15-29)27-22-12-8-20(9-13-22)18-19-6-10-21(26)11-7-19/h2-5,19-22H,6-18,26H2,1H3,(H,27,28)
InChIKeyWPUXNOJMZIECSZ-UHFFFAOYSA-N
XLogP4.97
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.69
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-2-methyl-N-(2-methylsulfanylphenyl)piperidine-1-carboximidamide
CID 134091993
N'-(2-aminoethyl)-4-methyl-N-(2-methylsulfanylphenyl)piperazine-1-carboximidamide
CID 134088767
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 16585754
2-(4-amino-3-ethylpiperidin-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 81452018
(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107642300
(2-methylsulfanylphenyl)-[2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 70768311
N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide
CID 55625846
N-(2-methylsulfanylphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carboxamide
CID 53167815
3-[cyclopropyl-[(2-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
CID 107642341
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
N-(2-methylsulfanylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86987118
N-(2-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 90567869

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide?
The IUPAC name of N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide (CID 134091987) is N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide.
What is the SMILES notation for N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide?
The canonical SMILES for N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide is CSc1ccccc1N/C(=N/C1CCC(CC2CCC(N)CC2)CC1)N1CCOCC1.
What is the InChIKey of N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide?
The InChIKey is WPUXNOJMZIECSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4OS/c1-31-24-5-3-2-4-23(24)28-25(29-14-16-30-17-15-29)27-22-12-8-20(9-13-22)18-19-6-10-21(26)11-7-19/h2-5,19-22H,6-18,26H2,1H3,(H,27,28).
What are the key properties of N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide?
N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide has a molecular weight of 444.69 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-(2-methylsulfanylphenyl)morpholine-4-carboximidamide is sourced from PubChem (CID 134091987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).