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

C23H41IN6O — CID 111009494

IUPACN,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ccccc2)CC1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C23H40N6O.HI/c1-5-24-23(26(4)20-22(30)28(6-2)7-3)25-14-11-15-27-16-18-29(19-17-27)21-12-9-8-10-13-21;/h8-10,12-13H,5-7,11,14-20H2,1-4H3,(H,24,25);1H
InChIKeyXIIDPDCOICNNSU-UHFFFAOYSA-N
MW544.53 g/mol
LogP2.58
Rot. Bonds10

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

N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111009494) has the molecular formula C23H41IN6O and a molecular weight of 544.53 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111009494
Molecular FormulaC23H41IN6O
Molecular Weight544.53 g/mol
Exact Mass544.24
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ccccc2)CC1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C23H40N6O.HI/c1-5-24-23(26(4)20-22(30)28(6-2)7-3)25-14-11-15-27-16-18-29(19-17-27)21-12-9-8-10-13-21;/h8-10,12-13H,5-7,11,14-20H2,1-4H3,(H,24,25);1H
InChIKeyXIIDPDCOICNNSU-UHFFFAOYSA-N
XLogP2.58
TPSA54.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[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,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009796
N,N-diethyl-2-[[N-ethyl-N'-(4-morpholin-4-ylbutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009506
2-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300
N-[3-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]propyl]benzamide
CID 111009965
N,N-diethyl-2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide
CID 111009417
2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111009660
2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010004
N,N-diethyl-2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]acetamide
CID 111010209
N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111009368

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111009494) is N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CCCN1CCN(c2ccccc2)CC1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is XIIDPDCOICNNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O.HI/c1-5-24-23(26(4)20-22(30)28(6-2)7-3)25-14-11-15-27-16-18-29(19-17-27)21-12-9-8-10-13-21;/h8-10,12-13H,5-7,11,14-20H2,1-4H3,(H,24,25);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 544.53 g/mol, XLogP of 2.58, 10 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-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111009494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).