2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide

C16H25N5O2 — CID 111364637

IUPAC2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)NCC(=O)N(C)C
InChIInChI=1S/C16H25N5O2/c1-4-17-16(20-12-15(23)21(2)3)19-11-14(22)18-10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,18,22)(H2,17,19,20)
InChIKeyMIXKQUGSYWXEGB-UHFFFAOYSA-N
MW319.41 g/mol
LogP-0.05
Rot. Bonds7

About 2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111364637) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111364637
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)NCC(=O)N(C)C
InChIInChI=1S/C16H25N5O2/c1-4-17-16(20-12-15(23)21(2)3)19-11-14(22)18-10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,18,22)(H2,17,19,20)
InChIKeyMIXKQUGSYWXEGB-UHFFFAOYSA-N
XLogP-0.05
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 5-0.05
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

N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111383766
N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111248078
N-benzyl-3-[bis(ethylamino)methylideneamino]propanamide
CID 110916950
2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111636503
2-[bis(ethylamino)methylideneamino]-N-(2-phenylethyl)acetamide
CID 110930238
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111176434
2-[[N-ethyl-N'-[(4-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363870
2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364411
2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364702
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate
CID 111162427
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111136345
2-[[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111775796

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide (CID 111364637) is 2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide is CCN/C(=N\CC(=O)NCc1ccccc1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is MIXKQUGSYWXEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-4-17-16(20-12-15(23)21(2)3)19-11-14(22)18-10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,18,22)(H2,17,19,20).
What are the key properties of 2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 319.41 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111364637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).