tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate

C25H33N3O5 — CID 31332475

IUPACtert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)CC2)cc1OC
InChIInChI=1S/C25H33N3O5/c1-25(2,3)33-24(30)26-20-9-7-19(8-10-20)23(29)28-14-12-27(13-15-28)17-18-6-11-21(31-4)22(16-18)32-5/h6-11,16H,12-15,17H2,1-5H3,(H,26,30)
InChIKeyQEERMSXBFGWKAO-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.01
Rot. Bonds6

About tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate

tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate (PubChem CID 31332475) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
PubChem CID31332475
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nametert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)CC2)cc1OC
InChIInChI=1S/C25H33N3O5/c1-25(2,3)33-24(30)26-20-9-7-19(8-10-20)23(29)28-14-12-27(13-15-28)17-18-6-11-21(31-4)22(16-18)32-5/h6-11,16H,12-15,17H2,1-5H3,(H,26,30)
InChIKeyQEERMSXBFGWKAO-UHFFFAOYSA-N
XLogP4.01
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 9474963
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9472319
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
tert-butyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 55718896
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate
CID 9255673
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
(3,4-dimethoxyphenyl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9109670
5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 55913569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate (CID 31332475) is tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate is COc1ccc(CN2CCN(C(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)CC2)cc1OC.
What is the InChIKey of tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate?
The InChIKey is QEERMSXBFGWKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-25(2,3)33-24(30)26-20-9-7-19(8-10-20)23(29)28-14-12-27(13-15-28)17-18-6-11-21(31-4)22(16-18)32-5/h6-11,16H,12-15,17H2,1-5H3,(H,26,30).
What are the key properties of tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate?
tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 31332475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).