2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide

C17H28N4O — CID 111203422

IUPAC2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(/NCC(=O)Nc1ccccc1)NC(C)CCC(C)C
InChIInChI=1S/C17H28N4O/c1-13(2)10-11-14(3)20-17(18-4)19-12-16(22)21-15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyDUQORLSEYNQGEK-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.61
Rot. Bonds7

About 2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide

2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide (PubChem CID 111203422) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide
PubChem CID111203422
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(/NCC(=O)Nc1ccccc1)NC(C)CCC(C)C
InChIInChI=1S/C17H28N4O/c1-13(2)10-11-14(3)20-17(18-4)19-12-16(22)21-15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyDUQORLSEYNQGEK-UHFFFAOYSA-N
XLogP2.61
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.61
H-Bond Donors ≤ 53
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

2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111001348
2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111942475
2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111179524
2-[[(2S)-5-methylhexan-2-yl]amino]-N-phenylacetamide
CID 95357768
2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111173837
2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-N-phenylacetamide
CID 110934385
N-(4-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide
CID 110977953
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948702
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948718
2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111659735
N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110977956
2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111680578

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide (CID 111203422) is 2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide is C/N=C(/NCC(=O)Nc1ccccc1)NC(C)CCC(C)C.
What is the InChIKey of 2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide?
The InChIKey is DUQORLSEYNQGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-13(2)10-11-14(3)20-17(18-4)19-12-16(22)21-15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3,(H,21,22)(H2,18,19,20).
What are the key properties of 2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide?
2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide has a molecular weight of 304.44 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]-N-phenylacetamide is sourced from PubChem (CID 111203422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).