[4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C15H21F2N3O — CID 63183541

IUPAC[4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCNc1c(F)cc(C(=O)N2CCCN(C)CC2)cc1F
InChIInChI=1S/C15H21F2N3O/c1-3-18-14-12(16)9-11(10-13(14)17)15(21)20-6-4-5-19(2)7-8-20/h9-10,18H,3-8H2,1-2H3
InChIKeyZUGFRYQBMXKQER-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.17
Rot. Bonds3

About [4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 63183541) has the molecular formula C15H21F2N3O and a molecular weight of 297.35 g/mol. Its IUPAC name is [4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID63183541
Molecular FormulaC15H21F2N3O
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name[4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCNc1c(F)cc(C(=O)N2CCCN(C)CC2)cc1F
InChIInChI=1S/C15H21F2N3O/c1-3-18-14-12(16)9-11(10-13(14)17)15(21)20-6-4-5-19(2)7-8-20/h9-10,18H,3-8H2,1-2H3
InChIKeyZUGFRYQBMXKQER-UHFFFAOYSA-N
XLogP2.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-difluoro-4-(propylamino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 63187434
(3,5-difluoro-4-hydrazinylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 63185956
[4-(ethylamino)-3,5-difluorophenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115967024
(3,5-difluoro-4-hydrazinylphenyl)-(4-propylpiperazin-1-yl)methanone
CID 63186501
[2-(ethylamino)-3-fluoro-4-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 105383957
[3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 62650348
(3,3-dimethylmorpholin-4-yl)-[4-(ethylamino)-3,5-difluorophenyl]methanone
CID 63186014
N-cyclopropyl-2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78852420
[4-(ethylamino)-3,5-difluorophenyl]-(3-ethylmorpholin-4-yl)methanone
CID 63185055
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
4-(ethylamino)-3,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106028020

Frequently Asked Questions

What is the IUPAC name of [4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 63183541) is [4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is CCNc1c(F)cc(C(=O)N2CCCN(C)CC2)cc1F.
What is the InChIKey of [4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is ZUGFRYQBMXKQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O/c1-3-18-14-12(16)9-11(10-13(14)17)15(21)20-6-4-5-19(2)7-8-20/h9-10,18H,3-8H2,1-2H3.
What are the key properties of [4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 297.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylamino)-3,5-difluorophenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 63183541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).