tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate

C19H25ClN4O4 — CID 175959318

IUPACtert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CCC(=O)NC3=O)c(Cl)c2)CC1
InChIInChI=1S/C19H25ClN4O4/c1-19(2,3)28-18(27)23-10-8-22(9-11-23)13-4-5-15(14(20)12-13)24-7-6-16(25)21-17(24)26/h4-5,12H,6-11H2,1-3H3,(H,21,25,26)
InChIKeyNBMHTBIOGDMBPV-UHFFFAOYSA-N
MW408.89 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate (PubChem CID 175959318) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
PubChem CID175959318
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Nametert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CCC(=O)NC3=O)c(Cl)c2)CC1
InChIInChI=1S/C19H25ClN4O4/c1-19(2,3)28-18(27)23-10-8-22(9-11-23)13-4-5-15(14(20)12-13)24-7-6-16(25)21-17(24)26/h4-5,12H,6-11H2,1-3H3,(H,21,25,26)
InChIKeyNBMHTBIOGDMBPV-UHFFFAOYSA-N
XLogP2.84
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 171572299
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate
CID 163231147
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749639
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749712
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
tert-butyl 5-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-dihydroindole-1-carboxylate
CID 166061240
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
CID 170979417
tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate
CID 178099092
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
1-[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-1,3-diazinane-2,4-dione
CID 170951885
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
CID 167106508

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate (CID 175959318) is tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N3CCC(=O)NC3=O)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is NBMHTBIOGDMBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O4/c1-19(2,3)28-18(27)23-10-8-22(9-11-23)13-4-5-15(14(20)12-13)24-7-6-16(25)21-17(24)26/h4-5,12H,6-11H2,1-3H3,(H,21,25,26).
What are the key properties of tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 408.89 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175959318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).