N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

C23H39IN6O2 — CID 111009796

IUPACN,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C23H38N6O2.HI/c1-5-24-23(26(4)19-22(31)27(6-2)7-3)25-14-13-21(30)29-17-15-28(16-18-29)20-11-9-8-10-12-20;/h8-12H,5-7,13-19H2,1-4H3,(H,24,25);1H
InChIKeyOAPHTXGUAXEDHB-UHFFFAOYSA-N
MW558.51 g/mol
LogP2.11
Rot. Bonds9

About N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111009796) has the molecular formula C23H39IN6O2 and a molecular weight of 558.51 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111009796
Molecular FormulaC23H39IN6O2
Molecular Weight558.51 g/mol
Exact Mass558.22
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C23H38N6O2.HI/c1-5-24-23(26(4)19-22(31)27(6-2)7-3)25-14-13-21(30)29-17-15-28(16-18-29)20-11-9-8-10-12-20;/h8-12H,5-7,13-19H2,1-4H3,(H,24,25);1H
InChIKeyOAPHTXGUAXEDHB-UHFFFAOYSA-N
XLogP2.11
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
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,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009494
N,N-diethyl-2-[[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]-methylamino]acetamide
CID 111009655
N,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009658
N,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010302
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110951101
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925713
2-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300
N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111211833
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318855
N-[3-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]propyl]benzamide
CID 111009965
2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365357

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111009796) is N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is OAPHTXGUAXEDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O2.HI/c1-5-24-23(26(4)19-22(31)27(6-2)7-3)25-14-13-21(30)29-17-15-28(16-18-29)20-11-9-8-10-12-20;/h8-12H,5-7,13-19H2,1-4H3,(H,24,25);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111009796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).