4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C23H32IN5O2 — CID 111874044

IUPAC4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1ccnc(OC2CCCC2)c1.I
InChIInChI=1S/C23H31N5O2.HI/c1-24-23(26-15-17-8-10-19(11-9-17)22(29)28(2)3)27-16-18-12-13-25-21(14-18)30-20-6-4-5-7-20;/h8-14,20H,4-7,15-16H2,1-3H3,(H2,24,26,27);1H
InChIKeyPQUMNUAOFKEURE-UHFFFAOYSA-N
MW537.45 g/mol
LogP3.59
Rot. Bonds7

About 4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111874044) has the molecular formula C23H32IN5O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111874044
Molecular FormulaC23H32IN5O2
Molecular Weight537.45 g/mol
Exact Mass537.16
IUPAC Name4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1ccnc(OC2CCCC2)c1.I
InChIInChI=1S/C23H31N5O2.HI/c1-24-23(26-15-17-8-10-19(11-9-17)22(29)28(2)3)27-16-18-12-13-25-21(14-18)30-20-6-4-5-7-20;/h8-14,20H,4-7,15-16H2,1-3H3,(H2,24,26,27);1H
InChIKeyPQUMNUAOFKEURE-UHFFFAOYSA-N
XLogP3.59
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 53.59
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-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875348
1-[(2-cyclobutyloxy-4-pyridinyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 86781351
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977016
tert-butyl N-[3-[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886642
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376083
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171340
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954374
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404762
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376084
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973205
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895593
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260178

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111874044) is 4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1ccnc(OC2CCCC2)c1.I.
What is the InChIKey of 4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is PQUMNUAOFKEURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.HI/c1-24-23(26-15-17-8-10-19(11-9-17)22(29)28(2)3)27-16-18-12-13-25-21(14-18)30-20-6-4-5-7-20;/h8-14,20H,4-7,15-16H2,1-3H3,(H2,24,26,27);1H.
What are the key properties of 4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 537.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111874044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).