tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

C28H45N5O3 — CID 15949000

IUPACtert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCN1CCN(C(=O)c2ccc(N3CCN(CCC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2)CC1
InChIInChI=1S/C28H45N5O3/c1-28(2,3)36-27(35)33-13-10-23(11-14-33)9-12-30-17-21-31(22-18-30)25-7-5-24(6-8-25)26(34)32-19-15-29(4)16-20-32/h5-8,23H,9-22H2,1-4H3
InChIKeyWGYXVQVDHUGKMB-UHFFFAOYSA-N
MW499.70 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 15949000) has the molecular formula C28H45N5O3 and a molecular weight of 499.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID15949000
Molecular FormulaC28H45N5O3
Molecular Weight499.70 g/mol
Exact Mass499.35
IUPAC Nametert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCN1CCN(C(=O)c2ccc(N3CCN(CCC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2)CC1
InChIInChI=1S/C28H45N5O3/c1-28(2,3)36-27(35)33-13-10-23(11-14-33)9-12-30-17-21-31(22-18-30)25-7-5-24(6-8-25)26(34)32-19-15-29(4)16-20-32/h5-8,23H,9-22H2,1-4H3
InChIKeyWGYXVQVDHUGKMB-UHFFFAOYSA-N
XLogP3.23
TPSA59.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
[4-[4-[2-[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 143388321
tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 143388346
tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949295
tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602854
tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602801
[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 3042350
tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate
CID 67803080
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-[2-[4-[3-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (CID 15949000) is tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is CN1CCN(C(=O)c2ccc(N3CCN(CCC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is WGYXVQVDHUGKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O3/c1-28(2,3)36-27(35)33-13-10-23(11-14-33)9-12-30-17-21-31(22-18-30)25-7-5-24(6-8-25)26(34)32-19-15-29(4)16-20-32/h5-8,23H,9-22H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 499.70 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 15949000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).