butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate

C22H33N3O2 — CID 168791930

IUPACbutyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate
SMILESC#CCN(C)C(CC(=O)OCCCC)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H33N3O2/c1-4-6-17-27-22(26)18-21(23(3)12-5-2)19-24-13-15-25(16-14-24)20-10-8-7-9-11-20/h2,7-11,21H,4,6,12-19H2,1,3H3
InChIKeyMRQFWFDHFSVYSU-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.48
Rot. Bonds10

About butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate

butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate (PubChem CID 168791930) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Namebutyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate
PubChem CID168791930
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Namebutyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate
SMILESC#CCN(C)C(CC(=O)OCCCC)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H33N3O2/c1-4-6-17-27-22(26)18-21(23(3)12-5-2)19-24-13-15-25(16-14-24)20-10-8-7-9-11-20/h2,7-11,21H,4,6,12-19H2,1,3H3
InChIKeyMRQFWFDHFSVYSU-UHFFFAOYSA-N
XLogP2.48
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[4-(4-methylphenyl)piperazin-1-yl]-3-piperidin-1-ylbutanoate
CID 168791951
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
tert-butyl 2-amino-3-(4-phenylpiperazin-1-yl)propanoate
CID 174641215
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate
CID 95151612
(2R)-2-amino-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 177277413
ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate
CID 175903513
butyl 2-methyl-3-pyrrolidin-1-ylpropanoate
CID 139756168
2-[butyl(methyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002124
butyl 3-ethoxy-3-phenylpropanoate
CID 174751774
dihexyl 2-benzylbutanedioate
CID 71443446
[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 67822026

Frequently Asked Questions

What is the IUPAC name of butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate?
The IUPAC name of butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate (CID 168791930) is butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate.
What is the SMILES notation for butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate?
The canonical SMILES for butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate is C#CCN(C)C(CC(=O)OCCCC)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate?
The InChIKey is MRQFWFDHFSVYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-4-6-17-27-22(26)18-21(23(3)12-5-2)19-24-13-15-25(16-14-24)20-10-8-7-9-11-20/h2,7-11,21H,4,6,12-19H2,1,3H3.
What are the key properties of butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate?
butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate has a molecular weight of 371.53 g/mol, XLogP of 2.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[methyl(prop-2-ynyl)amino]-4-(4-phenylpiperazin-1-yl)butanoate is sourced from PubChem (CID 168791930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).