3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C24H34IN5O2 — CID 111669581

IUPAC3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cccnc1OC1CCCC1.I
InChIInChI=1S/C24H33N5O2.HI/c1-25-24(27-15-13-18-8-6-9-19(16-18)23(30)29(2)3)28-17-20-10-7-14-26-22(20)31-21-11-4-5-12-21;/h6-10,14,16,21H,4-5,11-13,15,17H2,1-3H3,(H2,25,27,28);1H
InChIKeyHXYQVIJCMKDZTL-UHFFFAOYSA-N
MW551.47 g/mol
LogP3.63
Rot. Bonds8

About 3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111669581) has the molecular formula C24H34IN5O2 and a molecular weight of 551.47 g/mol. Its IUPAC name is 3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111669581
Molecular FormulaC24H34IN5O2
Molecular Weight551.47 g/mol
Exact Mass551.18
IUPAC Name3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cccnc1OC1CCCC1.I
InChIInChI=1S/C24H33N5O2.HI/c1-25-24(27-15-13-18-8-6-9-19(16-18)23(30)29(2)3)28-17-20-10-7-14-26-22(20)31-21-11-4-5-12-21;/h6-10,14,16,21H,4-5,11-13,15,17H2,1-3H3,(H2,25,27,28);1H
InChIKeyHXYQVIJCMKDZTL-UHFFFAOYSA-N
XLogP3.63
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.47
LogP ≤ 53.63
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

3-[2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668213
3-[2-[[N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668368
N,N-dimethyl-3-[2-[[N'-methyl-N-(quinolin-8-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111670774
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111771188
N,N-dimethyl-3-[2-[[N'-methyl-N-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668515
N,N-dimethyl-3-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668260
3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669191
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111869742
3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669914
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111223273
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111669581) is 3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cccnc1OC1CCCC1.I.
What is the InChIKey of 3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is HXYQVIJCMKDZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2.HI/c1-25-24(27-15-13-18-8-6-9-19(16-18)23(30)29(2)3)28-17-20-10-7-14-26-22(20)31-21-11-4-5-12-21;/h6-10,14,16,21H,4-5,11-13,15,17H2,1-3H3,(H2,25,27,28);1H.
What are the key properties of 3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 551.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111669581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).