(2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one

C18H28ClN3O2 — CID 119843709

IUPAC(2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1
InChIInChI=1S/C18H28ClN3O2/c1-18(2,3)16(20)17(23)22-9-7-21(8-10-22)12-13-11-14(19)5-6-15(13)24-4/h5-6,11,16H,7-10,12,20H2,1-4H3/t16-/m1/s1
InChIKeySCBDBYJZDUFQJJ-MRXNPFEDSA-N
MW353.89 g/mol
LogP2.37
Rot. Bonds4

About (2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 119843709) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID119843709
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name(2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1
InChIInChI=1S/C18H28ClN3O2/c1-18(2,3)16(20)17(23)22-9-7-21(8-10-22)12-13-11-14(19)5-6-15(13)24-4/h5-6,11,16H,7-10,12,20H2,1-4H3/t16-/m1/s1
InChIKeySCBDBYJZDUFQJJ-MRXNPFEDSA-N
XLogP2.37
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119876162
(2S)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605150
(2R)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605149
3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119843729
N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 55830252
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
CID 63344190
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47010572
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 55409153

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 119843709) is (2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one is COc1ccc(Cl)cc1CN1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is SCBDBYJZDUFQJJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-18(2,3)16(20)17(23)22-9-7-21(8-10-22)12-13-11-14(19)5-6-15(13)24-4/h5-6,11,16H,7-10,12,20H2,1-4H3/t16-/m1/s1.
What are the key properties of (2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 353.89 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 119843709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).