benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one

C16H27N3O — CID 174443461

IUPACbenzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCCN[C@@H](C)C(=O)N1CCN(C)CC1.c1ccccc1
InChIInChI=1S/C10H21N3O.C6H6/c1-4-11-9(2)10(14)13-7-5-12(3)6-8-13;1-2-4-6-5-3-1/h9,11H,4-8H2,1-3H3;1-6H/t9-;/m0./s1
InChIKeyULAUNFSFSCKWSZ-FVGYRXGTSA-N
MW277.41 g/mol
LogP1.45
Rot. Bonds3

About benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one

benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 174443461) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Namebenzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID174443461
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Namebenzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCCN[C@@H](C)C(=O)N1CCN(C)CC1.c1ccccc1
InChIInChI=1S/C10H21N3O.C6H6/c1-4-11-9(2)10(14)13-7-5-12(3)6-8-13;1-2-4-6-5-3-1/h9,11H,4-8H2,1-3H3;1-6H/t9-;/m0./s1
InChIKeyULAUNFSFSCKWSZ-FVGYRXGTSA-N
XLogP1.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one (CID 174443461) is benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one is CCN[C@@H](C)C(=O)N1CCN(C)CC1.c1ccccc1.
What is the InChIKey of benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is ULAUNFSFSCKWSZ-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H21N3O.C6H6/c1-4-11-9(2)10(14)13-7-5-12(3)6-8-13;1-2-4-6-5-3-1/h9,11H,4-8H2,1-3H3;1-6H/t9-;/m0./s1.
What are the key properties of benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one?
benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 277.41 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 174443461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).