N'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide

C20H33N3O — CID 88884624

IUPACN'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide
SMILESCCCN(CCCC=O)/C(=N\CCN(CC)CC)c1ccccc1
InChIInChI=1S/C20H33N3O/c1-4-15-23(16-10-11-18-24)20(19-12-8-7-9-13-19)21-14-17-22(5-2)6-3/h7-9,12-13,18H,4-6,10-11,14-17H2,1-3H3/b21-20-
InChIKeyQJHHSZUQTSRTQA-MRCUWXFGSA-N
MW331.50 g/mol
LogP3.47
Rot. Bonds12

About N'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide

N'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide (PubChem CID 88884624) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is N'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide
PubChem CID88884624
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC NameN'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide
SMILESCCCN(CCCC=O)/C(=N\CCN(CC)CC)c1ccccc1
InChIInChI=1S/C20H33N3O/c1-4-15-23(16-10-11-18-24)20(19-12-8-7-9-13-19)21-14-17-22(5-2)6-3/h7-9,12-13,18H,4-6,10-11,14-17H2,1-3H3/b21-20-
InChIKeyQJHHSZUQTSRTQA-MRCUWXFGSA-N
XLogP3.47
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide?
The IUPAC name of N'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide (CID 88884624) is N'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide.
What is the SMILES notation for N'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide?
The canonical SMILES for N'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide is CCCN(CCCC=O)/C(=N\CCN(CC)CC)c1ccccc1.
What is the InChIKey of N'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide?
The InChIKey is QJHHSZUQTSRTQA-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H33N3O/c1-4-15-23(16-10-11-18-24)20(19-12-8-7-9-13-19)21-14-17-22(5-2)6-3/h7-9,12-13,18H,4-6,10-11,14-17H2,1-3H3/b21-20-.
What are the key properties of N'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide?
N'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide has a molecular weight of 331.50 g/mol, XLogP of 3.47, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(diethylamino)ethyl]-N-(4-oxobutyl)-N-propylbenzenecarboximidamide is sourced from PubChem (CID 88884624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).