N-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C18H32F3N5O2 — CID 111499871

IUPACN-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C18H32F3N5O2/c1-22-16(23-12-15(27)25(2)14-18(19,20)21)24-13-17(6-4-3-5-7-17)26-8-10-28-11-9-26/h3-14H2,1-2H3,(H2,22,23,24)
InChIKeyKNIGFNIEFCQRJK-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.21
Rot. Bonds6

About N-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

N-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111499871) has the molecular formula C18H32F3N5O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is N-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111499871
Molecular FormulaC18H32F3N5O2
Molecular Weight407.48 g/mol
Exact Mass407.25
IUPAC NameN-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C18H32F3N5O2/c1-22-16(23-12-15(27)25(2)14-18(19,20)21)24-13-17(6-4-3-5-7-17)26-8-10-28-11-9-26/h3-14H2,1-2H3,(H2,22,23,24)
InChIKeyKNIGFNIEFCQRJK-UHFFFAOYSA-N
XLogP1.21
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.21
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

2-[[(2-methoxyethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035427
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038940
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide
CID 110038941
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038960
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide
CID 110038961
2-Methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111003226
2-Methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111003227
1-Ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111003228
1-Ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111003229
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003970
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003971
1-Ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003972

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 111499871) is N-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of N-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KNIGFNIEFCQRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O2/c1-22-16(23-12-15(27)25(2)14-18(19,20)21)24-13-17(6-4-3-5-7-17)26-8-10-28-11-9-26/h3-14H2,1-2H3,(H2,22,23,24).
What are the key properties of N-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
N-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 407.48 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111499871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).