4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

C23H31N5O2 — CID 111873291

IUPAC4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C23H31N5O2/c1-5-28(17-19-9-7-6-8-10-19)21(29)16-26-23(24-2)25-15-18-11-13-20(14-12-18)22(30)27(3)4/h6-14H,5,15-17H2,1-4H3,(H2,24,25,26)
InChIKeyMSQWOLXAHSZGCE-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.10
Rot. Bonds8

About 4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111873291) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111873291
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C23H31N5O2/c1-5-28(17-19-9-7-6-8-10-19)21(29)16-26-23(24-2)25-15-18-11-13-20(14-12-18)22(30)27(3)4/h6-14H,5,15-17H2,1-4H3,(H2,24,25,26)
InChIKeyMSQWOLXAHSZGCE-UHFFFAOYSA-N
XLogP2.10
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.10
H-Bond Donors ≤ 52
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

N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 111151236
4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875280
N-benzyl-N-ethyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 111257767
4-[[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111719828
4-[[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873147
4-[[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874005
N,N-dimethyl-4-[[[N'-methyl-N-(5-phenylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873942
N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 110943424
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111874948
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-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111613485
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 111873291) is 4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is CCN(Cc1ccccc1)C(=O)CN/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is MSQWOLXAHSZGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-5-28(17-19-9-7-6-8-10-19)21(29)16-26-23(24-2)25-15-18-11-13-20(14-12-18)22(30)27(3)4/h6-14H,5,15-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 409.53 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111873291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).