N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide

C19H25FN4O2 — CID 111625252

IUPACN-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCNC(=O)c1ccco1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C19H25FN4O2/c1-19(2,14-6-4-7-15(20)12-14)13-24-18(21-3)23-10-9-22-17(25)16-8-5-11-26-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyVIKPCGJIHOBLIX-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.29
Rot. Bonds7

About N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide

N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 111625252) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
PubChem CID111625252
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC NameN-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCNC(=O)c1ccco1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C19H25FN4O2/c1-19(2,14-6-4-7-15(20)12-14)13-24-18(21-3)23-10-9-22-17(25)16-8-5-11-26-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyVIKPCGJIHOBLIX-UHFFFAOYSA-N
XLogP2.29
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111625271
N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111607009
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 111625101
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111225967
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111625213
tert-butyl N-[3-[[N-[2-(furan-2-carbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887057
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111791863
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624633
4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111625243
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111625602
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 109393347
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111625170

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide (CID 111625252) is N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide is C/N=C(\NCCNC(=O)c1ccco1)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is VIKPCGJIHOBLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-19(2,14-6-4-7-15(20)12-14)13-24-18(21-3)23-10-9-22-17(25)16-8-5-11-26-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 360.43 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 111625252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).