(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

C19H33Cl2N3O3 — CID 119881223

IUPAC(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(CC(O)COc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C19H31N3O3.2ClH/c1-19(2,3)17(20)18(24)22-11-9-21(10-12-22)13-15(23)14-25-16-7-5-4-6-8-16;;/h4-8,15,17,23H,9-14,20H2,1-3H3;2*1H/t15?,17-;;/m1../s1
InChIKeyMQZQZNJXKBEOSF-ACDXBUJOSA-N
MW422.40 g/mol
LogP1.79
Rot. Bonds6

About (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (PubChem CID 119881223) has the molecular formula C19H33Cl2N3O3 and a molecular weight of 422.40 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
PubChem CID119881223
Molecular FormulaC19H33Cl2N3O3
Molecular Weight422.40 g/mol
Exact Mass421.19
IUPAC Name(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(CC(O)COc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C19H31N3O3.2ClH/c1-19(2,3)17(20)18(24)22-11-9-21(10-12-22)13-15(23)14-25-16-7-5-4-6-8-16;;/h4-8,15,17,23H,9-14,20H2,1-3H3;2*1H/t15?,17-;;/m1../s1
InChIKeyMQZQZNJXKBEOSF-ACDXBUJOSA-N
XLogP1.79
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]butan-1-one
CID 119881232
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 120704605
1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one
CID 110899785
2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376
hydron;1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-phenoxyethanone;chloride
CID 649806
(3-aminophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone
CID 119881234
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
(2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride
CID 123132402
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
cyclopentyl-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]methanone
CID 95934856
(E)-1-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 1119139
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;dihydrochloride
CID 119881237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (CID 119881223) is (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is CC(C)(C)[C@H](N)C(=O)N1CCN(CC(O)COc2ccccc2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The InChIKey is MQZQZNJXKBEOSF-ACDXBUJOSA-N. The full InChI is InChI=1S/C19H31N3O3.2ClH/c1-19(2,3)17(20)18(24)22-11-9-21(10-12-22)13-15(23)14-25-16-7-5-4-6-8-16;;/h4-8,15,17,23H,9-14,20H2,1-3H3;2*1H/t15?,17-;;/m1../s1.
What are the key properties of (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride has a molecular weight of 422.40 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119881223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).