3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide

C20H23FN4O — CID 146370740

IUPAC3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide
SMILESCc1cc(C)cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)c1
InChIInChI=1S/C20H23FN4O/c1-13-7-14(2)9-15(8-13)11-24-19(26)16-3-4-18(21)17(10-16)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKeyVWCCPJSNKFCTAC-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.42
Rot. Bonds5

About 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide (PubChem CID 146370740) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide
PubChem CID146370740
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide
SMILESCc1cc(C)cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)c1
InChIInChI=1S/C20H23FN4O/c1-13-7-14(2)9-15(8-13)11-24-19(26)16-3-4-18(21)17(10-16)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKeyVWCCPJSNKFCTAC-UHFFFAOYSA-N
XLogP2.42
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-{[(4s)-2-Amino-4-Methyl-6-Oxo-4-(Propan-2-Yl)-5,6-Dihydropyrimidin-1(4h)-Yl]methyl}-5-Fluoro-N-[(1s)-1-Phenylethyl]benzamide
CID 60149247
N-Benzyl-3-{[(2z,4s)-2-Imino-4-Methyl-6-Oxo-4-(Propan-2-Yl)tetrahydropyrimidin-1(2h)-Yl]methyl}benzamide
CID 71738909
3-(4-fluoro-2-methylphenyl)-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 146456497
N-[(3,5-dimethylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 155556853
3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 155562726
3-[(1R)-1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-1-phenylethyl]benzamide
CID 168284145
N-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-3-methylbenzamide
CID 2446878
3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 71738394
3-[[(4S)-2-amino-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 71738908
3-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 130357190
3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 130357224
US10807959, Example B5
CID 146370875

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide?
The IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide (CID 146370740) is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide?
The canonical SMILES for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide is Cc1cc(C)cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)c1.
What is the InChIKey of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide?
The InChIKey is VWCCPJSNKFCTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O/c1-13-7-14(2)9-15(8-13)11-24-19(26)16-3-4-18(21)17(10-16)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25).
What are the key properties of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide?
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide has a molecular weight of 354.43 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-fluorobenzamide is sourced from PubChem (CID 146370740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).