N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C22H39N5O — CID 111011003

IUPACN-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C22H39N5O/c1-7-23-21(25-16-15-24-20(28)22(4,5)6)26-17-19(27(8-2)9-3)18-13-11-10-12-14-18/h10-14,19H,7-9,15-17H2,1-6H3,(H,24,28)(H2,23,25,26)
InChIKeyLJQYJKQURWTPFJ-UHFFFAOYSA-N
MW389.59 g/mol
LogP2.79
Rot. Bonds10

About N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111011003) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111011003
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC NameN-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C22H39N5O/c1-7-23-21(25-16-15-24-20(28)22(4,5)6)26-17-19(27(8-2)9-3)18-13-11-10-12-14-18/h10-14,19H,7-9,15-17H2,1-6H3,(H,24,28)(H2,23,25,26)
InChIKeyLJQYJKQURWTPFJ-UHFFFAOYSA-N
XLogP2.79
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111342687
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111011334
N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111326122
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111011066
N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111011162
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111510095
N-cyclopropyl-4-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111011060
2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
2-[2-(diethylamino)-2-phenylethyl]-1-ethylguanidine
CID 55064143
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111011337
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472412
2-[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111011119

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111011003) is N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is CCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCNC(=O)C(C)(C)C.
What is the InChIKey of N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is LJQYJKQURWTPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-7-23-21(25-16-15-24-20(28)22(4,5)6)26-17-19(27(8-2)9-3)18-13-11-10-12-14-18/h10-14,19H,7-9,15-17H2,1-6H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 389.59 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111011003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).