[3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate

C27H38N4O3 — CID 91007459

IUPAC[3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1cccc(C(c2ccc(C(=O)N(CC)CC)cc2)N2CCN(CC)CC2)c1
InChIInChI=1S/C27H38N4O3/c1-5-28-27(33)34-24-11-9-10-23(20-24)25(31-18-16-29(6-2)17-19-31)21-12-14-22(15-13-21)26(32)30(7-3)8-4/h9-15,20,25H,5-8,16-19H2,1-4H3,(H,28,33)
InChIKeyKNIOKJAFSWGPAO-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.00
Rot. Bonds9

About [3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate

[3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate (PubChem CID 91007459) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is [3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate.

Molecular Properties

Compound Name[3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate
PubChem CID91007459
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name[3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1cccc(C(c2ccc(C(=O)N(CC)CC)cc2)N2CCN(CC)CC2)c1
InChIInChI=1S/C27H38N4O3/c1-5-28-27(33)34-24-11-9-10-23(20-24)25(31-18-16-29(6-2)17-19-31)21-12-14-22(15-13-21)26(32)30(7-3)8-4/h9-15,20,25H,5-8,16-19H2,1-4H3,(H,28,33)
InChIKeyKNIOKJAFSWGPAO-UHFFFAOYSA-N
XLogP4.00
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate?
The IUPAC name of [3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate (CID 91007459) is [3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate.
What is the SMILES notation for [3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate?
The canonical SMILES for [3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate is CCNC(=O)Oc1cccc(C(c2ccc(C(=O)N(CC)CC)cc2)N2CCN(CC)CC2)c1.
What is the InChIKey of [3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate?
The InChIKey is KNIOKJAFSWGPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-5-28-27(33)34-24-11-9-10-23(20-24)25(31-18-16-29(6-2)17-19-31)21-12-14-22(15-13-21)26(32)30(7-3)8-4/h9-15,20,25H,5-8,16-19H2,1-4H3,(H,28,33).
What are the key properties of [3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate?
[3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate has a molecular weight of 466.63 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate is sourced from PubChem (CID 91007459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).