tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate

C23H33N5O5 — CID 170320365

IUPACtert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(c2ccc(N3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C23H33N5O5/c1-23(2,3)33-22(32)24-11-4-5-20(30)27-15-13-26(14-16-27)17-6-8-18(9-7-17)28-12-10-19(29)25-21(28)31/h6-9H,4-5,10-16H2,1-3H3,(H,24,32)(H,25,29,31)
InChIKeyDMLXDLDABWIBJX-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.09
Rot. Bonds6

About tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate (PubChem CID 170320365) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate
PubChem CID170320365
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Nametert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(c2ccc(N3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C23H33N5O5/c1-23(2,3)33-22(32)24-11-4-5-20(30)27-15-13-26(14-16-27)17-6-8-18(9-7-17)28-12-10-19(29)25-21(28)31/h6-9H,4-5,10-16H2,1-3H3,(H,24,32)(H,25,29,31)
InChIKeyDMLXDLDABWIBJX-UHFFFAOYSA-N
XLogP2.09
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
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tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate
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3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propylcarbamic acid
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tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
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tert-butyl N-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutyl]carbamate
CID 55407681
tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
CID 175959318
tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate (CID 170320365) is tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CCN(c2ccc(N3CCC(=O)NC3=O)cc2)CC1.
What is the InChIKey of tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is DMLXDLDABWIBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-23(2,3)33-22(32)24-11-4-5-20(30)27-15-13-26(14-16-27)17-6-8-18(9-7-17)28-12-10-19(29)25-21(28)31/h6-9H,4-5,10-16H2,1-3H3,(H,24,32)(H,25,29,31).
What are the key properties of tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 170320365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).