N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C23H32IN5O — CID 110959732

IUPACN-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H31N5O.HI/c1-19(29)26-22-10-8-20(9-11-22)12-13-25-23(24-2)28-16-14-27(15-17-28)18-21-6-4-3-5-7-21;/h3-11H,12-18H2,1-2H3,(H,24,25)(H,26,29);1H
InChIKeyJQBPPQZKMGJXGW-UHFFFAOYSA-N
MW521.45 g/mol
LogP3.20
Rot. Bonds6

About N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 110959732) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID110959732
Molecular FormulaC23H32IN5O
Molecular Weight521.45 g/mol
Exact Mass521.17
IUPAC NameN-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H31N5O.HI/c1-19(29)26-22-10-8-20(9-11-22)12-13-25-23(24-2)28-16-14-27(15-17-28)18-21-6-4-3-5-7-21;/h3-11H,12-18H2,1-2H3,(H,24,25)(H,26,29);1H
InChIKeyJQBPPQZKMGJXGW-UHFFFAOYSA-N
XLogP3.20
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111152946
4-benzyl-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 110960005
N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110985917
N-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111218994
N-[4-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111168643
N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110960386
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 110960066
4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 110959674
N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide
CID 110960093
methyl 5-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 110959728
N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111749284

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 110959732) is N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is C/N=C(\NCCc1ccc(NC(C)=O)cc1)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is JQBPPQZKMGJXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-19(29)26-22-10-8-20(9-11-22)12-13-25-23(24-2)28-16-14-27(15-17-28)18-21-6-4-3-5-7-21;/h3-11H,12-18H2,1-2H3,(H,24,25)(H,26,29);1H.
What are the key properties of N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 110959732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).