N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide

C20H31FN4O — CID 111625372

IUPACN-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC1CCCCC1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C20H31FN4O/c1-20(2,15-8-7-9-16(21)12-15)14-24-19(22-3)23-13-18(26)25-17-10-5-4-6-11-17/h7-9,12,17H,4-6,10-11,13-14H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyUWZDIBPMOGLALU-UHFFFAOYSA-N
MW362.49 g/mol
LogP2.72
Rot. Bonds6

About N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide

N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111625372) has the molecular formula C20H31FN4O and a molecular weight of 362.49 g/mol. Its IUPAC name is N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111625372
Molecular FormulaC20H31FN4O
Molecular Weight362.49 g/mol
Exact Mass362.25
IUPAC NameN-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC1CCCCC1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C20H31FN4O/c1-20(2,15-8-7-9-16(21)12-15)14-24-19(22-3)23-13-18(26)25-17-10-5-4-6-11-17/h7-9,12,17H,4-6,10-11,13-14H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyUWZDIBPMOGLALU-UHFFFAOYSA-N
XLogP2.72
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111396468
ethyl 4-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111795918
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111625092
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111791863
1-cyclopentyl-3-[2-(4-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 110992281
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111625213
N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide
CID 111385210
N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111286061
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111625373
N-[2-(3-fluorophenyl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152192
N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111847539
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624775

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111625372) is N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC1CCCCC1)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is UWZDIBPMOGLALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O/c1-20(2,15-8-7-9-16(21)12-15)14-24-19(22-3)23-13-18(26)25-17-10-5-4-6-11-17/h7-9,12,17H,4-6,10-11,13-14H2,1-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 362.49 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111625372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).