2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide

C18H31N5O — CID 111330654

IUPAC2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C18H31N5O/c1-5-10-20-17(24)14-22-18(19-4)21-11-12-23(6-2)16-9-7-8-15(3)13-16/h7-9,13H,5-6,10-12,14H2,1-4H3,(H,20,24)(H2,19,21,22)
InChIKeyRZJDJMFAPHRMPD-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.51
Rot. Bonds9

About 2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide

2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide (PubChem CID 111330654) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
PubChem CID111330654
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C18H31N5O/c1-5-10-20-17(24)14-22-18(19-4)21-11-12-23(6-2)16-9-7-8-15(3)13-16/h7-9,13H,5-6,10-12,14H2,1-4H3,(H,20,24)(H2,19,21,22)
InChIKeyRZJDJMFAPHRMPD-UHFFFAOYSA-N
XLogP1.51
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.51
H-Bond Donors ≤ 53
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

1-[2-(N-ethyl-3-methylanilino)ethyl]-2,3-dimethylguanidine
CID 110919596
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967538
methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111330959
2-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111900589
N-[2-[2-(N-ethyl-3-methylanilino)ethylamino]-2-oxoethyl]furan-2-carboxamide
CID 5007053
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111330692
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111330776
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111330954
2-(3,5-dimethylpyrazolidin-4-yl)-N-[2-(N-ethyl-3-methylanilino)ethyl]acetamide
CID 133108304
N-[2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111330767
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970021
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide
CID 111964900

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide (CID 111330654) is 2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide is CCCNC(=O)CN/C(=N\C)NCCN(CC)c1cccc(C)c1.
What is the InChIKey of 2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide?
The InChIKey is RZJDJMFAPHRMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-5-10-20-17(24)14-22-18(19-4)21-11-12-23(6-2)16-9-7-8-15(3)13-16/h7-9,13H,5-6,10-12,14H2,1-4H3,(H,20,24)(H2,19,21,22).
What are the key properties of 2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide?
2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide has a molecular weight of 333.48 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide is sourced from PubChem (CID 111330654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).