2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide

C14H22N4O3 — CID 111032102

IUPAC2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide
SMILESCCNC(=O)CN/C(N)=N/Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H22N4O3/c1-4-16-13(19)9-18-14(15)17-8-10-5-6-11(20-2)12(7-10)21-3/h5-7H,4,8-9H2,1-3H3,(H,16,19)(H3,15,17,18)
InChIKeyNAHQUMXWDBJVJE-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.24
Rot. Bonds7

About 2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide

2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide (PubChem CID 111032102) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide
PubChem CID111032102
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide
SMILESCCNC(=O)CN/C(N)=N/Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H22N4O3/c1-4-16-13(19)9-18-14(15)17-8-10-5-6-11(20-2)12(7-10)21-3/h5-7H,4,8-9H2,1-3H3,(H,16,19)(H3,15,17,18)
InChIKeyNAHQUMXWDBJVJE-UHFFFAOYSA-N
XLogP0.24
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111048148
2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 111048109
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide
CID 111071172
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046622
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 9201063
2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 111048129
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111042731
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093519
methyl 6-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111029161
tert-butyl N-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111044730

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide?
The IUPAC name of 2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide (CID 111032102) is 2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide.
What is the SMILES notation for 2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide?
The canonical SMILES for 2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide is CCNC(=O)CN/C(N)=N/Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide?
The InChIKey is NAHQUMXWDBJVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-4-16-13(19)9-18-14(15)17-8-10-5-6-11(20-2)12(7-10)21-3/h5-7H,4,8-9H2,1-3H3,(H,16,19)(H3,15,17,18).
What are the key properties of 2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide?
2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide has a molecular weight of 294.36 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide is sourced from PubChem (CID 111032102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).