tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate

C18H26Cl2N4O3 — CID 55832798

IUPACtert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H26Cl2N4O3/c1-18(2,3)27-17(26)24-10-8-23(9-11-24)7-6-21-16(25)22-15-5-4-13(19)12-14(15)20/h4-5,12H,6-11H2,1-3H3,(H2,21,22,25)
InChIKeyNXDQJCOYOCVEHT-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate (PubChem CID 55832798) has the molecular formula C18H26Cl2N4O3 and a molecular weight of 417.34 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
PubChem CID55832798
Molecular FormulaC18H26Cl2N4O3
Molecular Weight417.34 g/mol
Exact Mass416.14
IUPAC Nametert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H26Cl2N4O3/c1-18(2,3)27-17(26)24-10-8-23(9-11-24)7-6-21-16(25)22-15-5-4-13(19)12-14(15)20/h4-5,12H,6-11H2,1-3H3,(H2,21,22,25)
InChIKeyNXDQJCOYOCVEHT-UHFFFAOYSA-N
XLogP3.67
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
CID 47053452
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 78900235
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55697068
tert-butyl 4-[2-[(2-chloropyridine-3-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 138585805
tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate
CID 55388595
tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate
CID 56523059
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
1-(5-chloro-2-methoxyphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 2225448
1-(2,4-dichlorophenyl)-3-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 5125010
tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate
CID 55991289

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate (CID 55832798) is tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)Nc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is NXDQJCOYOCVEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N4O3/c1-18(2,3)27-17(26)24-10-8-23(9-11-24)7-6-21-16(25)22-15-5-4-13(19)12-14(15)20/h4-5,12H,6-11H2,1-3H3,(H2,21,22,25).
What are the key properties of tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 417.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 55832798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).