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

C21H32FN5O2 — CID 111003535

IUPACN-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C21H32FN5O2/c1-23-20(24-15-19(28)26-18-7-5-17(22)6-8-18)25-16-21(9-3-2-4-10-21)27-11-13-29-14-12-27/h5-8H,2-4,9-16H2,1H3,(H,26,28)(H2,23,24,25)
InChIKeyYSVCOXSXRVJMEX-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.96
Rot. Bonds6

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

N-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111003535) has the molecular formula C21H32FN5O2 and a molecular weight of 405.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111003535
Molecular FormulaC21H32FN5O2
Molecular Weight405.52 g/mol
Exact Mass405.25
IUPAC NameN-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C21H32FN5O2/c1-23-20(24-15-19(28)26-18-7-5-17(22)6-8-18)25-16-21(9-3-2-4-10-21)27-11-13-29-14-12-27/h5-8H,2-4,9-16H2,1H3,(H,26,28)(H2,23,24,25)
InChIKeyYSVCOXSXRVJMEX-UHFFFAOYSA-N
XLogP1.96
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.96
H-Bond Donors ≤ 53
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-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111003751
N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111003456
N-tert-butyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide
CID 111003765
2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 8785968
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004018
3-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111003658
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836607
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004466
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004080
3-methyl-N-[2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111004431
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 N-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide (CID 111003535) is N-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)Nc1ccc(F)cc1)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is YSVCOXSXRVJMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O2/c1-23-20(24-15-19(28)26-18-7-5-17(22)6-8-18)25-16-21(9-3-2-4-10-21)27-11-13-29-14-12-27/h5-8H,2-4,9-16H2,1H3,(H,26,28)(H2,23,24,25).
What are the key properties of N-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide?
N-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 405.52 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111003535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).