N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide

C24H30FN3O3 — CID 78898201

IUPACN-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCCOCc1ccc(CNC(=O)CN2CCCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C24H30FN3O3/c1-2-31-18-20-9-7-19(8-10-20)16-26-23(29)17-27-11-4-12-28(14-13-27)24(30)21-5-3-6-22(25)15-21/h3,5-10,15H,2,4,11-14,16-18H2,1H3,(H,26,29)
InChIKeyWLARMIXECPJICD-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.83
Rot. Bonds8

About N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide

N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 78898201) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID78898201
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC NameN-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCCOCc1ccc(CNC(=O)CN2CCCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C24H30FN3O3/c1-2-31-18-20-9-7-19(8-10-20)16-26-23(29)17-27-11-4-12-28(14-13-27)24(30)21-5-3-6-22(25)15-21/h3,5-10,15H,2,4,11-14,16-18H2,1H3,(H,26,29)
InChIKeyWLARMIXECPJICD-UHFFFAOYSA-N
XLogP2.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate
CID 3853869
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-propylacetamide
CID 34815059
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 35228408
N-[(3-methoxyphenyl)methyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 86923582
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 60514264
N-[[4-(ethoxymethyl)phenyl]methyl]-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120757002
N-cyclopropyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 78898198
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-(4-acetylpiperazin-1-yl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 32808855
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 78850554
N-[(4-fluorophenyl)methyl]-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 60512190
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 86924346

Frequently Asked Questions

What is the IUPAC name of N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide (CID 78898201) is N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide is CCOCc1ccc(CNC(=O)CN2CCCN(C(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is WLARMIXECPJICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-2-31-18-20-9-7-19(8-10-20)16-26-23(29)17-27-11-4-12-28(14-13-27)24(30)21-5-3-6-22(25)15-21/h3,5-10,15H,2,4,11-14,16-18H2,1H3,(H,26,29).
What are the key properties of N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide?
N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 427.52 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(ethoxymethyl)phenyl]methyl]-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 78898201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).