2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C24H35N5O2 — CID 111842854

IUPAC2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN(CCCN/C(=N\Cc1ccc(OC)cc1)NCC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C24H35N5O2/c1-5-29(21-10-7-6-8-11-21)17-9-16-25-24(27-19-23(30)28(2)3)26-18-20-12-14-22(31-4)15-13-20/h6-8,10-15H,5,9,16-19H2,1-4H3,(H2,25,26,27)
InChIKeyHYXQOPCLMSOYJM-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.74
Rot. Bonds11

About 2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111842854) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111842854
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN(CCCN/C(=N\Cc1ccc(OC)cc1)NCC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C24H35N5O2/c1-5-29(21-10-7-6-8-11-21)17-9-16-25-24(27-19-23(30)28(2)3)26-18-20-12-14-22(31-4)15-13-20/h6-8,10-15H,5,9,16-19H2,1-4H3,(H2,25,26,27)
InChIKeyHYXQOPCLMSOYJM-UHFFFAOYSA-N
XLogP2.74
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
2-[[N-(2-ethoxyethyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842560
methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111162340
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841910
2-[[N-[2-(2-chlorophenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842534
2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111641258
2-[[N'-[(4-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111538261
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541435
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
2-[[(3-ethoxypropylamino)-[3-(N-ethylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365437
2-[[N'-[(4-methoxyphenyl)methyl]-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770153
2-[[N-ethyl-N'-[(4-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363870

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111842854) is 2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCN(CCCN/C(=N\Cc1ccc(OC)cc1)NCC(=O)N(C)C)c1ccccc1.
What is the InChIKey of 2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is HYXQOPCLMSOYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-5-29(21-10-7-6-8-11-21)17-9-16-25-24(27-19-23(30)28(2)3)26-18-20-12-14-22(31-4)15-13-20/h6-8,10-15H,5,9,16-19H2,1-4H3,(H2,25,26,27).
What are the key properties of 2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 425.58 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[3-(N-ethylanilino)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111842854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).