tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate

C25H33ClN4O3 — CID 140622684

IUPACtert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CNC(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C25H33ClN4O3/c1-25(2,3)33-24(32)28-17-20-10-8-19(9-11-20)16-27-23(31)30-14-12-29(13-15-30)18-21-6-4-5-7-22(21)26/h4-11H,12-18H2,1-3H3,(H,27,31)(H,28,32)
InChIKeySIAXJPZJSIRAQR-UHFFFAOYSA-N
MW473.02 g/mol
LogP4.39
Rot. Bonds6

About tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 140622684) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID140622684
Molecular FormulaC25H33ClN4O3
Molecular Weight473.02 g/mol
Exact Mass472.22
IUPAC Nametert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CNC(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C25H33ClN4O3/c1-25(2,3)33-24(32)28-17-20-10-8-19(9-11-20)16-27-23(31)30-14-12-29(13-15-30)18-21-6-4-5-7-22(21)26/h4-11H,12-18H2,1-3H3,(H,27,31)(H,28,32)
InChIKeySIAXJPZJSIRAQR-UHFFFAOYSA-N
XLogP4.39
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-N-(4-chlorobenzyl)-1-piperazinecarboxamide
CID 851982
tert-Butyl 3-(2-chlorophenyl)piperazine-1-carboxylate
CID 70701068
tert-butyl N-[[4-[[(3-chlorophenyl)methylamino]methyl]phenyl]methyl]carbamate
CID 172438809
1-[2-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 17503978
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 20968804
1-Benzyl-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]urea
CID 27847825
4-(2.5-Dichloro-benzyl-carbamoyl)-3-(S)-(4-fluoro-2-methyl-phenyl)-piperazine-1-carboxylic Acid, Tert-butyl Ester
CID 86593882
tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxoimidazolidin-1-yl)-1,3-diazinan-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408311
tert-butyl N-[(3-chlorophenyl)-fluoro-(4-methylpiperazin-1-yl)methyl]carbamate
CID 177729995
N-benzyl-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 25594323
1-[2-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-[(4-methylphenyl)methyl]urea
CID 17504739
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 50744100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate (CID 140622684) is tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CNC(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is SIAXJPZJSIRAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3/c1-25(2,3)33-24(32)28-17-20-10-8-19(9-11-20)16-27-23(31)30-14-12-29(13-15-30)18-21-6-4-5-7-22(21)26/h4-11H,12-18H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 473.02 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 140622684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).