2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate

C25H42N4O5 — CID 12833413

IUPAC2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate
SMILESCc1cc(OCC(O)CN2CCN(C(N)=O)CC2)c(C(C)C)cc1CCNC(=O)OCC(C)C
InChIInChI=1S/C25H42N4O5/c1-17(2)15-34-25(32)27-7-6-20-13-22(18(3)4)23(12-19(20)5)33-16-21(30)14-28-8-10-29(11-9-28)24(26)31/h12-13,17-18,21,30H,6-11,14-16H2,1-5H3,(H2,26,31)(H,27,32)
InChIKeyMCTUDVBLLGTXFC-UHFFFAOYSA-N
MW478.63 g/mol
LogP2.48
Rot. Bonds11

About 2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate

2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate (PubChem CID 12833413) has the molecular formula C25H42N4O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate
PubChem CID12833413
Molecular FormulaC25H42N4O5
Molecular Weight478.63 g/mol
Exact Mass478.32
IUPAC Name2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate
SMILESCc1cc(OCC(O)CN2CCN(C(N)=O)CC2)c(C(C)C)cc1CCNC(=O)OCC(C)C
InChIInChI=1S/C25H42N4O5/c1-17(2)15-34-25(32)27-7-6-20-13-22(18(3)4)23(12-19(20)5)33-16-21(30)14-28-8-10-29(11-9-28)24(26)31/h12-13,17-18,21,30H,6-11,14-16H2,1-5H3,(H2,26,31)(H,27,32)
InChIKeyMCTUDVBLLGTXFC-UHFFFAOYSA-N
XLogP2.48
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate?
The IUPAC name of 2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate (CID 12833413) is 2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate is Cc1cc(OCC(O)CN2CCN(C(N)=O)CC2)c(C(C)C)cc1CCNC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate?
The InChIKey is MCTUDVBLLGTXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O5/c1-17(2)15-34-25(32)27-7-6-20-13-22(18(3)4)23(12-19(20)5)33-16-21(30)14-28-8-10-29(11-9-28)24(26)31/h12-13,17-18,21,30H,6-11,14-16H2,1-5H3,(H2,26,31)(H,27,32).
What are the key properties of 2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate?
2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate has a molecular weight of 478.63 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-[4-[3-(4-carbamoylpiperazin-1-yl)-2-hydroxypropoxy]-2-methyl-5-propan-2-ylphenyl]ethyl]carbamate is sourced from PubChem (CID 12833413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).