tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate

C25H34BrN3O3 — CID 155600734

IUPACtert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2C(CCCO)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C25H34BrN3O3/c1-25(2,3)32-24(31)29-16-14-28(15-17-29)23-9-5-4-7-21(23)22(8-6-18-30)27-20-12-10-19(26)11-13-20/h4-5,7,9-13,22,27,30H,6,8,14-18H2,1-3H3
InChIKeyQWAQSWSVZISHFM-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.43
Rot. Bonds7

About tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate (PubChem CID 155600734) has the molecular formula C25H34BrN3O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate
PubChem CID155600734
Molecular FormulaC25H34BrN3O3
Molecular Weight504.47 g/mol
Exact Mass503.18
IUPAC Nametert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2C(CCCO)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C25H34BrN3O3/c1-25(2,3)32-24(31)29-16-14-28(15-17-29)23-9-5-4-7-21(23)22(8-6-18-30)27-20-12-10-19(26)11-13-20/h4-5,7,9-13,22,27,30H,6,8,14-18H2,1-3H3
InChIKeyQWAQSWSVZISHFM-UHFFFAOYSA-N
XLogP5.43
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
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tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate
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tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
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tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
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tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
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tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 170883717
tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 104933462
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-[(2R)-5-hydroxypentan-2-yl]piperazine-1-carboxylate
CID 124907642
tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
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CID 142661174

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate (CID 155600734) is tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2C(CCCO)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate?
The InChIKey is QWAQSWSVZISHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN3O3/c1-25(2,3)32-24(31)29-16-14-28(15-17-29)23-9-5-4-7-21(23)22(8-6-18-30)27-20-12-10-19(26)11-13-20/h4-5,7,9-13,22,27,30H,6,8,14-18H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate has a molecular weight of 504.47 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-(4-bromoanilino)-4-hydroxybutyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155600734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).