N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide

C17H28N4O — CID 110943424

IUPACN-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
SMILESCCC(C)N/C(=N\C)NCC(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C17H28N4O/c1-5-14(3)20-17(18-4)19-12-16(22)21(6-2)13-15-10-8-7-9-11-15/h7-11,14H,5-6,12-13H2,1-4H3,(H2,18,19,20)
InChIKeyPMEYSNQDKKNWLJ-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.00
Rot. Bonds7

About N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide

N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide (PubChem CID 110943424) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
PubChem CID110943424
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC NameN-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
SMILESCCC(C)N/C(=N\C)NCC(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C17H28N4O/c1-5-14(3)20-17(18-4)19-12-16(22)21(6-2)13-15-10-8-7-9-11-15/h7-11,14H,5-6,12-13H2,1-4H3,(H2,18,19,20)
InChIKeyPMEYSNQDKKNWLJ-UHFFFAOYSA-N
XLogP2.00
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 111151236
N-benzyl-N-ethyl-2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]acetamide
CID 111400927
4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873291
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111004820
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]acetamide
CID 111703145
N-benzyl-N-ethyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 111257767
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide
CID 111673144
N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
CID 111692952
N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111613485
N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111391188
1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 111545474
N-benzyl-3-(butan-2-ylamino)-N-ethylpropanamide
CID 109013097

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide (CID 110943424) is N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide is CCC(C)N/C(=N\C)NCC(=O)N(CC)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide?
The InChIKey is PMEYSNQDKKNWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-5-14(3)20-17(18-4)19-12-16(22)21(6-2)13-15-10-8-7-9-11-15/h7-11,14H,5-6,12-13H2,1-4H3,(H2,18,19,20).
What are the key properties of N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide?
N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide has a molecular weight of 304.44 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide is sourced from PubChem (CID 110943424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).