2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide

C17H28N4O — CID 111622332

IUPAC2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C17H28N4O/c1-5-10-19-16(22)12-21-17(18-4)20-11-14(3)15-8-6-13(2)7-9-15/h6-9,14H,5,10-12H2,1-4H3,(H,19,22)(H2,18,20,21)
InChIKeyMKHLMPXDAMNQAI-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.79
Rot. Bonds7

About 2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide

2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide (PubChem CID 111622332) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide
PubChem CID111622332
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C17H28N4O/c1-5-10-19-16(22)12-21-17(18-4)20-11-14(3)15-8-6-13(2)7-9-15/h6-9,14H,5,10-12H2,1-4H3,(H,19,22)(H2,18,20,21)
InChIKeyMKHLMPXDAMNQAI-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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-methyl-1-[2-(4-methylphenyl)propyl]-3-propylguanidine
CID 111622010
N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]acetamide
CID 111622338
3-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111621631
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622456
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111227153
1-[3-(dimethylamino)propyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622460
1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111621918
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622366
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111622503
N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111622362
2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 110949645
N-[4-[2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111622683

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide (CID 111622332) is 2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide is CCCNC(=O)CN/C(=N\C)NCC(C)c1ccc(C)cc1.
What is the InChIKey of 2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide?
The InChIKey is MKHLMPXDAMNQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-5-10-19-16(22)12-21-17(18-4)20-11-14(3)15-8-6-13(2)7-9-15/h6-9,14H,5,10-12H2,1-4H3,(H,19,22)(H2,18,20,21).
What are the key properties of 2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide?
2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide has a molecular weight of 304.44 g/mol, XLogP of 1.79, 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-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide is sourced from PubChem (CID 111622332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).