N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C23H38IN5O4 — CID 109413560

IUPACN-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CC1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I
InChIInChI=1S/C23H37N5O4.HI/c1-5-24-23(26-9-8-25-22(29)18-6-7-18)28-12-10-27(11-13-28)16-17-14-19(30-2)21(32-4)20(15-17)31-3;/h14-15,18H,5-13,16H2,1-4H3,(H,24,26)(H,25,29);1H
InChIKeyJEPFDINJFRFJSH-UHFFFAOYSA-N
MW575.49 g/mol
LogP1.94
Rot. Bonds10

About N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 109413560) has the molecular formula C23H38IN5O4 and a molecular weight of 575.49 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID109413560
Molecular FormulaC23H38IN5O4
Molecular Weight575.49 g/mol
Exact Mass575.20
IUPAC NameN-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CC1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I
InChIInChI=1S/C23H37N5O4.HI/c1-5-24-23(26-9-8-25-22(29)18-6-7-18)28-12-10-27(11-13-28)16-17-14-19(30-2)21(32-4)20(15-17)31-3;/h14-15,18H,5-13,16H2,1-4H3,(H,24,26)(H,25,29);1H
InChIKeyJEPFDINJFRFJSH-UHFFFAOYSA-N
XLogP1.94
TPSA87.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413910
N'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109414086
N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109414096
N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413904
N'-[2-cyclopropyl-2-(dimethylamino)ethyl]-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413543
N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413778
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413731
methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide
CID 109413867
N-[2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111218601
N-[2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111152410
4-acetyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963182

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 109413560) is N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CCNC(=O)C1CC1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I.
What is the InChIKey of N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is JEPFDINJFRFJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O4.HI/c1-5-24-23(26-9-8-25-22(29)18-6-7-18)28-12-10-27(11-13-28)16-17-14-19(30-2)21(32-4)20(15-17)31-3;/h14-15,18H,5-13,16H2,1-4H3,(H,24,26)(H,25,29);1H.
What are the key properties of N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 575.49 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 109413560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).