4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C26H32IN5O2 — CID 111874520

IUPAC4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OCc2ccccc2)c1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C26H31N5O2.HI/c1-4-27-26(29-17-20-10-12-23(13-11-20)25(32)31(2)3)30-18-22-14-15-28-24(16-22)33-19-21-8-6-5-7-9-21;/h5-16H,4,17-19H2,1-3H3,(H2,27,29,30);1H
InChIKeyANHHLYYEGUFMMC-UHFFFAOYSA-N
MW573.48 g/mol
LogP4.24
Rot. Bonds9

About 4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111874520) has the molecular formula C26H32IN5O2 and a molecular weight of 573.48 g/mol. Its IUPAC name is 4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111874520
Molecular FormulaC26H32IN5O2
Molecular Weight573.48 g/mol
Exact Mass573.16
IUPAC Name4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OCc2ccccc2)c1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C26H31N5O2.HI/c1-4-27-26(29-17-20-10-12-23(13-11-20)25(32)31(2)3)30-18-22-14-15-28-24(16-22)33-19-21-8-6-5-7-9-21;/h5-16H,4,17-19H2,1-3H3,(H2,27,29,30);1H
InChIKeyANHHLYYEGUFMMC-UHFFFAOYSA-N
XLogP4.24
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 54.24
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[[N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874194
4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874772
4-[[[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874507
4-[[[N'-[(3-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873861
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111758629
4-[[[[[4-(ethoxymethyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875177
4-[[[N-ethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875462
4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875348
4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873008
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111605647
4-[[[N-ethyl-N'-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873434

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111874520) is 4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccnc(OCc2ccccc2)c1)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is ANHHLYYEGUFMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2.HI/c1-4-27-26(29-17-20-10-12-23(13-11-20)25(32)31(2)3)30-18-22-14-15-28-24(16-22)33-19-21-8-6-5-7-9-21;/h5-16H,4,17-19H2,1-3H3,(H2,27,29,30);1H.
What are the key properties of 4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 573.48 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-ethyl-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111874520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).