3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one

C22H35N3O2 — CID 54502007

IUPAC3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one
SMILESCCN(CC1CCN(C(=O)CCN)CC1)[C@@H](C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C22H35N3O2/c1-3-24(16-18-7-11-25(12-8-18)22(26)6-10-23)17(2)14-19-4-5-21-20(15-19)9-13-27-21/h4-5,15,17-18H,3,6-14,16,23H2,1-2H3/t17-/m0/s1
InChIKeyYDBURRVFWABAFA-KRWDZBQOSA-N
MW373.54 g/mol
LogP2.46
Rot. Bonds8

About 3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one

3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one (PubChem CID 54502007) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one
PubChem CID54502007
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one
SMILESCCN(CC1CCN(C(=O)CCN)CC1)[C@@H](C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C22H35N3O2/c1-3-24(16-18-7-11-25(12-8-18)22(26)6-10-23)17(2)14-19-4-5-21-20(15-19)9-13-27-21/h4-5,15,17-18H,3,6-14,16,23H2,1-2H3/t17-/m0/s1
InChIKeyYDBURRVFWABAFA-KRWDZBQOSA-N
XLogP2.46
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl-propylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 18352815
[4-[[1-(2,3-dihydro-1-benzofuran-6-yl)propan-2-yl-propylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 18352938
[4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 70214315
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-1-(4-methylpiperidin-1-yl)ethanone
CID 171323939
4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 18353084
[4-(aminomethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 55218662
1-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrochloride
CID 69144308
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine;hydrate
CID 69143275
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806404
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one
CID 70494204
N-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylethane-1,2-diamine
CID 107397635
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one (CID 54502007) is 3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one is CCN(CC1CCN(C(=O)CCN)CC1)[C@@H](C)Cc1ccc2c(c1)CCO2.
What is the InChIKey of 3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is YDBURRVFWABAFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-3-24(16-18-7-11-25(12-8-18)22(26)6-10-23)17(2)14-19-4-5-21-20(15-19)9-13-27-21/h4-5,15,17-18H,3,6-14,16,23H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one?
3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 373.54 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 54502007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).