tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate

C24H31N3O5 — CID 54172501

IUPACtert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1ccc(C(=O)Nc2ccc(OCCO)cc2)cc1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)32-23(30)27-13-12-25-16-21(27)17-4-6-18(7-5-17)22(29)26-19-8-10-20(11-9-19)31-15-14-28/h4-11,21,25,28H,12-16H2,1-3H3,(H,26,29)
InChIKeyOVZVJIPZPRZWJI-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.19
Rot. Bonds6

About tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 54172501) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID54172501
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nametert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1ccc(C(=O)Nc2ccc(OCCO)cc2)cc1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)32-23(30)27-13-12-25-16-21(27)17-4-6-18(7-5-17)22(29)26-19-8-10-20(11-9-19)31-15-14-28/h4-11,21,25,28H,12-16H2,1-3H3,(H,26,29)
InChIKeyOVZVJIPZPRZWJI-UHFFFAOYSA-N
XLogP3.19
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
4-tert-butyl-N-[4-(2-hydroxyethoxy)phenyl]benzamide
CID 14698589
tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate
CID 174578129
tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 175693507
tert-butyl (2S)-4-[4-(1-methylpiperazin-2-yl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22874945
4-ethoxy-N-[4-[(3R)-piperidin-3-yl]phenyl]benzamide
CID 124566261
tert-butyl 2-[6-[[1-(trideuteriomethyl)pyrazol-3-yl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 175988477
4-fluoro-N-[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethoxy]phenyl]benzamide
CID 17386974
4-(2-methoxyethoxy)-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 15943272
tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate
CID 107243418
4-ethoxy-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide
CID 67239889
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate (CID 54172501) is tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1c1ccc(C(=O)Nc2ccc(OCCO)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is OVZVJIPZPRZWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-24(2,3)32-23(30)27-13-12-25-16-21(27)17-4-6-18(7-5-17)22(29)26-19-8-10-20(11-9-19)31-15-14-28/h4-11,21,25,28H,12-16H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 54172501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).