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

C22H33N5O4 — CID 164540928

IUPACtert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCN(CC1)C2=CC=C(C=C2)N3CCC(=O)NC3=O
InChIInChI=1S/C22H33N5O4/c1-22(2,3)31-21(30)23-10-4-11-25-13-15-26(16-14-25)17-5-7-18(8-6-17)27-12-9-19(28)24-20(27)29/h5-8H,4,9-16H2,1-3H3,(H,23,30)(H,24,28,29)
InChIKeyUJIQBFZVIXZFEP-UHFFFAOYSA-N
MW431.50 g/mol
LogP1.60
Rot. Bonds8

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

tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate (PubChem CID 164540928) has the molecular formula C22H33N5O4 and a molecular weight of 431.50 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate
PubChem CID164540928
Molecular FormulaC22H33N5O4
Molecular Weight431.50 g/mol
Exact Mass431.25
IUPAC Nametert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCN(CC1)C2=CC=C(C=C2)N3CCC(=O)NC3=O
InChIInChI=1S/C22H33N5O4/c1-22(2,3)31-21(30)23-10-4-11-25-13-15-26(16-14-25)17-5-7-18(8-6-17)27-12-9-19(28)24-20(27)29/h5-8H,4,9-16H2,1-3H3,(H,23,30)(H,24,28,29)
InChIKeyUJIQBFZVIXZFEP-UHFFFAOYSA-N
XLogP1.60
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity634

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate (CID 164540928) is tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCN1CCN(CC1)C2=CC=C(C=C2)N3CCC(=O)NC3=O.
What is the InChIKey of tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate?
The InChIKey is UJIQBFZVIXZFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-22(2,3)31-21(30)23-10-4-11-25-13-15-26(16-14-25)17-5-7-18(8-6-17)27-12-9-19(28)24-20(27)29/h5-8H,4,9-16H2,1-3H3,(H,23,30)(H,24,28,29).
What are the key properties of tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate has a molecular weight of 431.50 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 164540928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).