2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide

C24H35N5O — CID 111694252

IUPAC2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCCC(CC)(CN/C(=N/C)NCC(=O)N(C)CCc1ccccn1)c1ccccc1
InChIInChI=1S/C24H35N5O/c1-5-24(6-2,20-12-8-7-9-13-20)19-28-23(25-3)27-18-22(30)29(4)17-15-21-14-10-11-16-26-21/h7-14,16H,5-6,15,17-19H2,1-4H3,(H2,25,27,28)
InChIKeyFAWBCAQEULGQSP-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.01
Rot. Bonds10

About 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide

2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 111694252) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID111694252
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCCC(CC)(CN/C(=N/C)NCC(=O)N(C)CCc1ccccn1)c1ccccc1
InChIInChI=1S/C24H35N5O/c1-5-24(6-2,20-12-8-7-9-13-20)19-28-23(25-3)27-18-22(30)29(4)17-15-21-14-10-11-16-26-21/h7-14,16H,5-6,15,17-19H2,1-4H3,(H2,25,27,28)
InChIKeyFAWBCAQEULGQSP-UHFFFAOYSA-N
XLogP3.01
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111694251
N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111130037
2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111175311
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 110978479
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494061
N-methyl-2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111345708
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110978478
N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111418532
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111231892
N-methyl-2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111627016
2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 109468676
2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111648825

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide (CID 111694252) is 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide is CCC(CC)(CN/C(=N/C)NCC(=O)N(C)CCc1ccccn1)c1ccccc1.
What is the InChIKey of 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is FAWBCAQEULGQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-5-24(6-2,20-12-8-7-9-13-20)19-28-23(25-3)27-18-22(30)29(4)17-15-21-14-10-11-16-26-21/h7-14,16H,5-6,15,17-19H2,1-4H3,(H2,25,27,28).
What are the key properties of 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 409.58 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 111694252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).