2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C21H30F3N5O2 — CID 111003751

IUPAC2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C21H30F3N5O2/c1-25-20(26-13-17(30)28-16-6-5-15(22)18(23)19(16)24)27-14-21(7-3-2-4-8-21)29-9-11-31-12-10-29/h5-6H,2-4,7-14H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyJUBAKOPRQXPFLT-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.24
Rot. Bonds6

About 2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 111003751) has the molecular formula C21H30F3N5O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID111003751
Molecular FormulaC21H30F3N5O2
Molecular Weight441.50 g/mol
Exact Mass441.24
IUPAC Name2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C21H30F3N5O2/c1-25-20(26-13-17(30)28-16-6-5-15(22)18(23)19(16)24)27-14-21(7-3-2-4-8-21)29-9-11-31-12-10-29/h5-6H,2-4,7-14H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyJUBAKOPRQXPFLT-UHFFFAOYSA-N
XLogP2.24
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide
CID 111003535
N-tert-butyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide
CID 111003765
2-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111557041
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004080
3-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111003658
2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111744411
N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111003456
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004466
3-methyl-N-[2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111004431
2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 119132949
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111966741

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 111003751) is 2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is C/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of 2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is JUBAKOPRQXPFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O2/c1-25-20(26-13-17(30)28-16-6-5-15(22)18(23)19(16)24)27-14-21(7-3-2-4-8-21)29-9-11-31-12-10-29/h5-6H,2-4,7-14H2,1H3,(H,28,30)(H2,25,26,27).
What are the key properties of 2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 441.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 111003751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).