N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide

C21H33N3O3 — CID 50955516

IUPACN'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide
SMILESCCOc1ccccc1NC(=O)CC(=O)N(CC)CCN1CCCCCC1
InChIInChI=1S/C21H33N3O3/c1-3-24(16-15-23-13-9-5-6-10-14-23)21(26)17-20(25)22-18-11-7-8-12-19(18)27-4-2/h7-8,11-12H,3-6,9-10,13-17H2,1-2H3,(H,22,25)
InChIKeyWTXVESVUAQHNLM-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.14
Rot. Bonds9

About N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide

N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide (PubChem CID 50955516) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide.

Molecular Properties

Compound NameN'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide
PubChem CID50955516
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC NameN'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide
SMILESCCOc1ccccc1NC(=O)CC(=O)N(CC)CCN1CCCCCC1
InChIInChI=1S/C21H33N3O3/c1-3-24(16-15-23-13-9-5-6-10-14-23)21(26)17-20(25)22-18-11-7-8-12-19(18)27-4-2/h7-8,11-12H,3-6,9-10,13-17H2,1-2H3,(H,22,25)
InChIKeyWTXVESVUAQHNLM-UHFFFAOYSA-N
XLogP3.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide?
The IUPAC name of N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide (CID 50955516) is N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide.
What is the SMILES notation for N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide?
The canonical SMILES for N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide is CCOc1ccccc1NC(=O)CC(=O)N(CC)CCN1CCCCCC1.
What is the InChIKey of N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide?
The InChIKey is WTXVESVUAQHNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-3-24(16-15-23-13-9-5-6-10-14-23)21(26)17-20(25)22-18-11-7-8-12-19(18)27-4-2/h7-8,11-12H,3-6,9-10,13-17H2,1-2H3,(H,22,25).
What are the key properties of N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide?
N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide has a molecular weight of 375.51 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(azepan-1-yl)ethyl]-N-(2-ethoxyphenyl)-N'-ethylpropanediamide is sourced from PubChem (CID 50955516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).