N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide

C23H32N4O2 — CID 111880987

IUPACN-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCC(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C23H32N4O2/c1-4-24-23(25-16-20-14-10-11-15-21(20)29-6-3)26-17-22(28)27(5-2)18-19-12-8-7-9-13-19/h7-15H,4-6,16-18H2,1-3H3,(H2,24,25,26)
InChIKeyKSUSCDAVVZLBKV-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.19
Rot. Bonds10

About N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide

N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide (PubChem CID 111880987) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
PubChem CID111880987
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCC(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C23H32N4O2/c1-4-24-23(25-16-20-14-10-11-15-21(20)29-6-3)26-17-22(28)27(5-2)18-19-12-8-7-9-13-19/h7-15H,4-6,16-18H2,1-3H3,(H2,24,25,26)
InChIKeyKSUSCDAVVZLBKV-UHFFFAOYSA-N
XLogP3.19
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.19
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-N-ethyl-2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111217705
N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111902301
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111880705
N-benzyl-N-ethyl-2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111251230
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111881186
N-benzyl-N-ethyl-2-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111338904
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881856
2-[[N-ethyl-N'-[[2-(3-methylbutoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365907
N-tert-butyl-2-[[N-ethyl-N'-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384751
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111999552
N-benzyl-2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111576909

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide (CID 111880987) is N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide is CCN/C(=N\Cc1ccccc1OCC)NCC(=O)N(CC)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide?
The InChIKey is KSUSCDAVVZLBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-4-24-23(25-16-20-14-10-11-15-21(20)29-6-3)26-17-22(28)27(5-2)18-19-12-8-7-9-13-19/h7-15H,4-6,16-18H2,1-3H3,(H2,24,25,26).
What are the key properties of N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide?
N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide has a molecular weight of 396.54 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide is sourced from PubChem (CID 111880987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).