3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide

C23H32ClN5O2 — CID 111308400

IUPAC3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C23H32ClN5O2/c1-25-23(29(4)14-15-31-21-10-8-20(24)9-11-21)27-17-18-6-5-7-19(16-18)22(30)26-12-13-28(2)3/h5-11,16H,12-15,17H2,1-4H3,(H,25,27)(H,26,30)
InChIKeyQUCWDDOQGHLGEV-UHFFFAOYSA-N
MW446.00 g/mol
LogP2.72
Rot. Bonds10

About 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide

3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 111308400) has the molecular formula C23H32ClN5O2 and a molecular weight of 446.00 g/mol. Its IUPAC name is 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID111308400
Molecular FormulaC23H32ClN5O2
Molecular Weight446.00 g/mol
Exact Mass445.22
IUPAC Name3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C23H32ClN5O2/c1-25-23(29(4)14-15-31-21-10-8-20(24)9-11-21)27-17-18-6-5-7-19(16-18)22(30)26-12-13-28(2)3/h5-11,16H,12-15,17H2,1-4H3,(H,25,27)(H,26,30)
InChIKeyQUCWDDOQGHLGEV-UHFFFAOYSA-N
XLogP2.72
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.00
LogP ≤ 52.72
H-Bond Donors ≤ 52
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

3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111308399
3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111308049
3-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111273062
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110950795
4-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111308175
N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 110935106
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111308094
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111308552
2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985163
1-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 111308400) is 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide is C/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is QUCWDDOQGHLGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O2/c1-25-23(29(4)14-15-31-21-10-8-20(24)9-11-21)27-17-18-6-5-7-19(16-18)22(30)26-12-13-28(2)3/h5-11,16H,12-15,17H2,1-4H3,(H,25,27)(H,26,30).
What are the key properties of 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 446.00 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 111308400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).