[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone

C23H28FN3O3 — CID 157019847

IUPAC[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C3CC3)CC2C)cc1Oc1ccc(CN)cc1F
InChIInChI=1S/C23H28FN3O3/c1-15-14-26(18-5-6-18)9-10-27(15)23(28)17-4-8-21(29-2)22(12-17)30-20-7-3-16(13-25)11-19(20)24/h3-4,7-8,11-12,15,18H,5-6,9-10,13-14,25H2,1-2H3
InChIKeyKHMSGNTYNKXOSD-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.39
Rot. Bonds6

About [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone

[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone (PubChem CID 157019847) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone
PubChem CID157019847
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C3CC3)CC2C)cc1Oc1ccc(CN)cc1F
InChIInChI=1S/C23H28FN3O3/c1-15-14-26(18-5-6-18)9-10-27(15)23(28)17-4-8-21(29-2)22(12-17)30-20-7-3-16(13-25)11-19(20)24/h3-4,7-8,11-12,15,18H,5-6,9-10,13-14,25H2,1-2H3
InChIKeyKHMSGNTYNKXOSD-UHFFFAOYSA-N
XLogP3.39
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 154920973
3-[4-(aminomethyl)-2-fluorophenoxy]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methoxybenzamide;hydrochloride
CID 154921575
(4-amino-2-methylpiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 115312129
[4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119278584
[2-(3-aminopropyl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63766326
3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 154922832
(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256
[2-(aminomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119468153
3-[4-(aminomethyl)-2-fluorophenoxy]-N-[(1-ethylimidazol-4-yl)methyl]-4-methoxybenzamide;dihydrochloride
CID 154921098
N-(2-aminoethyl)-1-(3,5-difluorobenzoyl)-3-(3,4-dimethoxybenzoyl)imidazolidine-2-carboxamide
CID 23737103
(3-amino-2,2-dimethylpyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 115275231
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428

Frequently Asked Questions

What is the IUPAC name of [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone (CID 157019847) is [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCN(C3CC3)CC2C)cc1Oc1ccc(CN)cc1F.
What is the InChIKey of [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone?
The InChIKey is KHMSGNTYNKXOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-15-14-26(18-5-6-18)9-10-27(15)23(28)17-4-8-21(29-2)22(12-17)30-20-7-3-16(13-25)11-19(20)24/h3-4,7-8,11-12,15,18H,5-6,9-10,13-14,25H2,1-2H3.
What are the key properties of [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone?
[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone has a molecular weight of 413.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-(4-cyclopropyl-2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 157019847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).