N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide

C25H37N5O — CID 111719576

IUPACN-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CCC(C)N(C)Cc1ccccc1)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C25H37N5O/c1-5-26-25(28-18-16-22-11-13-24(14-12-22)29-21(3)31)27-17-15-20(2)30(4)19-23-9-7-6-8-10-23/h6-14,20H,5,15-19H2,1-4H3,(H,29,31)(H2,26,27,28)
InChIKeyNAKVYOVEIQVNLJ-UHFFFAOYSA-N
MW423.61 g/mol
LogP3.65
Rot. Bonds11

About N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111719576) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111719576
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC NameN-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESCCN/C(=N\CCC(C)N(C)Cc1ccccc1)NCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C25H37N5O/c1-5-26-25(28-18-16-22-11-13-24(14-12-22)29-21(3)31)27-17-15-20(2)30(4)19-23-9-7-6-8-10-23/h6-14,20H,5,15-19H2,1-4H3,(H,29,31)(H2,26,27,28)
InChIKeyNAKVYOVEIQVNLJ-UHFFFAOYSA-N
XLogP3.65
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 53.65
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-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111719165
N-[4-[2-[[ethylamino-(2-phenylethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111136364
N-[4-[2-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111199705
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111989008
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111719881
N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111248291
3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111719405
N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 111227674
N-[4-[2-[[N-ethyl-N'-(5-methylhexyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111580133
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136926221
N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111692085
N-[4-[2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111649352

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111719576) is N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide is CCN/C(=N\CCC(C)N(C)Cc1ccccc1)NCCc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is NAKVYOVEIQVNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O/c1-5-26-25(28-18-16-22-11-13-24(14-12-22)29-21(3)31)27-17-15-20(2)30(4)19-23-9-7-6-8-10-23/h6-14,20H,5,15-19H2,1-4H3,(H,29,31)(H2,26,27,28).
What are the key properties of N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 423.61 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111719576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).