1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one

C21H34N4O — CID 124881894

IUPAC1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one
SMILESCCN1CCN(C(=O)CCCN2CCN(c3ccccc3)CC2)[C@@H](C)C1
InChIInChI=1S/C21H34N4O/c1-3-22-14-17-25(19(2)18-22)21(26)10-7-11-23-12-15-24(16-13-23)20-8-5-4-6-9-20/h4-6,8-9,19H,3,7,10-18H2,1-2H3/t19-/m0/s1
InChIKeyLDNJUKBMDLYHBR-IBGZPJMESA-N
MW358.53 g/mol
LogP2.14
Rot. Bonds6

About 1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one

1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one (PubChem CID 124881894) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one
PubChem CID124881894
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one
SMILESCCN1CCN(C(=O)CCCN2CCN(c3ccccc3)CC2)[C@@H](C)C1
InChIInChI=1S/C21H34N4O/c1-3-22-14-17-25(19(2)18-22)21(26)10-7-11-23-12-15-24(16-13-23)20-8-5-4-6-9-20/h4-6,8-9,19H,3,7,10-18H2,1-2H3/t19-/m0/s1
InChIKeyLDNJUKBMDLYHBR-IBGZPJMESA-N
XLogP2.14
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one with MolForge

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Related Compounds

1-[(2R)-2-methyl-4-phenylpiperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 95549415
1-[(2R)-4-ethyl-2-methylpiperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 124731950
ethyl 2-methyl-4-phenylpiperazine-1-carboxylate
CID 110707926
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
N-methyl-N-[3-[(2R)-2-methyl-4-phenylpiperazin-1-yl]-3-oxopropyl]methanesulfonamide
CID 95552114
(2S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366167
1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 151482280
1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 167983390
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
2-(2-methylprop-2-enoxy)ethyl 4-(2-methyl-4-phenylpiperazin-1-yl)-4-oxobutanoate
CID 173307540
1-(4-ethyl-2-methylpiperazin-1-yl)propan-1-one;1-(4-ethylpiperazin-1-yl)propan-1-one;methane
CID 161188092

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one (CID 124881894) is 1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one is CCN1CCN(C(=O)CCCN2CCN(c3ccccc3)CC2)[C@@H](C)C1.
What is the InChIKey of 1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one?
The InChIKey is LDNJUKBMDLYHBR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H34N4O/c1-3-22-14-17-25(19(2)18-22)21(26)10-7-11-23-12-15-24(16-13-23)20-8-5-4-6-9-20/h4-6,8-9,19H,3,7,10-18H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one?
1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one has a molecular weight of 358.53 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 124881894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).