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

C24H43IN6O2 — CID 111010302

IUPACN,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ccc(OC)cc2)CC1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C24H42N6O2.HI/c1-6-25-24(27(4)20-23(31)29(7-2)8-3)26-14-9-15-28-16-18-30(19-17-28)21-10-12-22(32-5)13-11-21;/h10-13H,6-9,14-20H2,1-5H3,(H,25,26);1H
InChIKeyAMCPFLGRHRIPSU-UHFFFAOYSA-N
MW574.55 g/mol
LogP2.59
Rot. Bonds11

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

N,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111010302) has the molecular formula C24H43IN6O2 and a molecular weight of 574.55 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111010302
Molecular FormulaC24H43IN6O2
Molecular Weight574.55 g/mol
Exact Mass574.25
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCN(c2ccc(OC)cc2)CC1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C24H42N6O2.HI/c1-6-25-24(27(4)20-23(31)29(7-2)8-3)26-14-9-15-28-16-18-30(19-17-28)21-10-12-22(32-5)13-11-21;/h10-13H,6-9,14-20H2,1-5H3,(H,25,26);1H
InChIKeyAMCPFLGRHRIPSU-UHFFFAOYSA-N
XLogP2.59
TPSA63.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.55
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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'-[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'-(4-morpholin-4-ylbutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009506
N,N-diethyl-2-[[N-ethyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009796
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111189677
N,N-diethyl-2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide
CID 111009417
2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111222648
N,N-diethyl-2-[[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009584
1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035074
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111010302) is N,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CCCN1CCN(c2ccc(OC)cc2)CC1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is AMCPFLGRHRIPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O2.HI/c1-6-25-24(27(4)20-23(31)29(7-2)8-3)26-14-9-15-28-16-18-30(19-17-28)21-10-12-22(32-5)13-11-21;/h10-13H,6-9,14-20H2,1-5H3,(H,25,26);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 574.55 g/mol, XLogP of 2.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111010302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).