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

C25H45IN6O — CID 111009658

IUPACN,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(c2cccc(C)c2)CC1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C25H44N6O.HI/c1-6-26-25(28(5)21-24(32)30(7-2)8-3)27-14-9-10-15-29-16-18-31(19-17-29)23-13-11-12-22(4)20-23;/h11-13,20H,6-10,14-19,21H2,1-5H3,(H,26,27);1H
InChIKeyAABXYFNFAGWBMX-UHFFFAOYSA-N
MW572.58 g/mol
LogP3.28
Rot. Bonds11

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

N,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111009658) has the molecular formula C25H45IN6O and a molecular weight of 572.58 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111009658
Molecular FormulaC25H45IN6O
Molecular Weight572.58 g/mol
Exact Mass572.27
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(c2cccc(C)c2)CC1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C25H44N6O.HI/c1-6-26-25(28(5)21-24(32)30(7-2)8-3)27-14-9-10-15-29-16-18-31(19-17-29)23-13-11-12-22(4)20-23;/h11-13,20H,6-10,14-19,21H2,1-5H3,(H,26,27);1H
InChIKeyAABXYFNFAGWBMX-UHFFFAOYSA-N
XLogP3.28
TPSA54.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.58
LogP ≤ 53.28
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'-[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'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010302
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
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
N-[2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927427
2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010004
2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010005
N,N-diethyl-2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide
CID 111009417
1-ethyl-3-(2-methoxyethyl)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 110940506
(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550803

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111009658) is N,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CCCCN1CCN(c2cccc(C)c2)CC1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is AABXYFNFAGWBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O.HI/c1-6-26-25(28(5)21-24(32)30(7-2)8-3)27-14-9-10-15-29-16-18-31(19-17-29)23-13-11-12-22(4)20-23;/h11-13,20H,6-10,14-19,21H2,1-5H3,(H,26,27);1H.
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N,N-diethyl-2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 572.58 g/mol, XLogP of 3.28, 11 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'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111009658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).