(2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one

C14H21ClN4O — CID 167772896

IUPAC(2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C14H21ClN4O/c1-10(2)12(16)14(20)19-8-6-18(7-9-19)13-11(15)4-3-5-17-13/h3-5,10,12H,6-9,16H2,1-2H3/t12-/m0/s1
InChIKeyWKLWNZYSACKEBO-LBPRGKRZSA-N
MW296.80 g/mol
LogP1.37
Rot. Bonds3

About (2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 167772896) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one
PubChem CID167772896
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name(2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C14H21ClN4O/c1-10(2)12(16)14(20)19-8-6-18(7-9-19)13-11(15)4-3-5-17-13/h3-5,10,12H,6-9,16H2,1-2H3/t12-/m0/s1
InChIKeyWKLWNZYSACKEBO-LBPRGKRZSA-N
XLogP1.37
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one (CID 167772896) is (2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is WKLWNZYSACKEBO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-10(2)12(16)14(20)19-8-6-18(7-9-19)13-11(15)4-3-5-17-13/h3-5,10,12H,6-9,16H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 296.80 g/mol, XLogP of 1.37, 3 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-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 167772896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).