2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate

C28H41N5O4 — CID 10481487

IUPAC2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate
SMILESCCOc1ccccc1NC(=O)OCCN1CCN(c2cccc(NC(=O)CCN(CC)CC)c2)CC1
InChIInChI=1S/C28H41N5O4/c1-4-31(5-2)15-14-27(34)29-23-10-9-11-24(22-23)33-18-16-32(17-19-33)20-21-37-28(35)30-25-12-7-8-13-26(25)36-6-3/h7-13,22H,4-6,14-21H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyQXNLQMGGUMWFDM-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.13
Rot. Bonds13

About 2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate

2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate (PubChem CID 10481487) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate.

Molecular Properties

Compound Name2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate
PubChem CID10481487
Molecular FormulaC28H41N5O4
Molecular Weight511.67 g/mol
Exact Mass511.32
IUPAC Name2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate
SMILESCCOc1ccccc1NC(=O)OCCN1CCN(c2cccc(NC(=O)CCN(CC)CC)c2)CC1
InChIInChI=1S/C28H41N5O4/c1-4-31(5-2)15-14-27(34)29-23-10-9-11-24(22-23)33-18-16-32(17-19-33)20-21-37-28(35)30-25-12-7-8-13-26(25)36-6-3/h7-13,22H,4-6,14-21H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyQXNLQMGGUMWFDM-UHFFFAOYSA-N
XLogP4.13
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-(hexanoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate
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2-[4-[3-(pyridine-3-carbonylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate
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2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate
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2-[4-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate
CID 10099893
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3-[4-(3-methylphenyl)piperazin-1-yl]propyl N-(2-methoxyphenyl)carbamate
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N-(4-ethoxyphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 109029408
2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3072265
2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 24836479
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate?
The IUPAC name of 2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate (CID 10481487) is 2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate.
What is the SMILES notation for 2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate?
The canonical SMILES for 2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate is CCOc1ccccc1NC(=O)OCCN1CCN(c2cccc(NC(=O)CCN(CC)CC)c2)CC1.
What is the InChIKey of 2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate?
The InChIKey is QXNLQMGGUMWFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-4-31(5-2)15-14-27(34)29-23-10-9-11-24(22-23)33-18-16-32(17-19-33)20-21-37-28(35)30-25-12-7-8-13-26(25)36-6-3/h7-13,22H,4-6,14-21H2,1-3H3,(H,29,34)(H,30,35).
What are the key properties of 2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate?
2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate has a molecular weight of 511.67 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(diethylamino)propanoylamino]phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate is sourced from PubChem (CID 10481487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).