2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide

C19H29IN6O — CID 111366636

IUPAC2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C#N)cc1)N1CCN(CC(=O)NC(C)C)CC1.I
InChIInChI=1S/C19H28N6O.HI/c1-15(2)23-18(26)14-24-8-10-25(11-9-24)19(21-3)22-13-17-6-4-16(12-20)5-7-17;/h4-7,15H,8-11,13-14H2,1-3H3,(H,21,22)(H,23,26);1H
InChIKeyRMMWEPAXXYJKPD-UHFFFAOYSA-N
MW484.39 g/mol
LogP1.39
Rot. Bonds5

About 2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide

2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (PubChem CID 111366636) has the molecular formula C19H29IN6O and a molecular weight of 484.39 g/mol. Its IUPAC name is 2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
PubChem CID111366636
Molecular FormulaC19H29IN6O
Molecular Weight484.39 g/mol
Exact Mass484.14
IUPAC Name2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C#N)cc1)N1CCN(CC(=O)NC(C)C)CC1.I
InChIInChI=1S/C19H28N6O.HI/c1-15(2)23-18(26)14-24-8-10-25(11-9-24)19(21-3)22-13-17-6-4-16(12-20)5-7-17;/h4-7,15H,8-11,13-14H2,1-3H3,(H,21,22)(H,23,26);1H
InChIKeyRMMWEPAXXYJKPD-UHFFFAOYSA-N
XLogP1.39
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 51.39
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

N-[(4-cyanophenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740325
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CID 111361029
4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111189029
2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111517553
2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366648
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149253
N-[(4-cyanophenyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218703
2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 111498887
N-[(4-cyanophenyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733844
2-[4-(N-cyclobutyl-N'-methylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 119153497
N-[(4-cyanophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443327

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The IUPAC name of 2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (CID 111366636) is 2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is C/N=C(\NCc1ccc(C#N)cc1)N1CCN(CC(=O)NC(C)C)CC1.I.
What is the InChIKey of 2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The InChIKey is RMMWEPAXXYJKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.HI/c1-15(2)23-18(26)14-24-8-10-25(11-9-24)19(21-3)22-13-17-6-4-16(12-20)5-7-17;/h4-7,15H,8-11,13-14H2,1-3H3,(H,21,22)(H,23,26);1H.
What are the key properties of 2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide has a molecular weight of 484.39 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is sourced from PubChem (CID 111366636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).