N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide

C20H25FN4O — CID 111853742

IUPACN-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C20H25FN4O/c1-14-12-17(6-9-19(14)21)13-24-20(22-3)23-11-10-16-4-7-18(8-5-16)25-15(2)26/h4-9,12H,10-11,13H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyNPXNEVDCMDIKBH-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.00
Rot. Bonds6

About N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111853742) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111853742
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC NameN-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C20H25FN4O/c1-14-12-17(6-9-19(14)21)13-24-20(22-3)23-11-10-16-4-7-18(8-5-16)25-15(2)26/h4-9,12H,10-11,13H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyNPXNEVDCMDIKBH-UHFFFAOYSA-N
XLogP3.00
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.00
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

1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170811
N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111852949
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853019
N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111200358
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111213979
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111134733
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111853256
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111853742) is N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide is C/N=C(\NCCc1ccc(NC(C)=O)cc1)NCc1ccc(F)c(C)c1.
What is the InChIKey of N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is NPXNEVDCMDIKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-14-12-17(6-9-19(14)21)13-24-20(22-3)23-11-10-16-4-7-18(8-5-16)25-15(2)26/h4-9,12H,10-11,13H2,1-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 356.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111853742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).