N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

C22H37IN4O2 — CID 111713268

IUPACN-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1cccc(NC(=O)C2CCC2)c1)NCC.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-7-17(12-13-27)15-24-22(23-4-2)25-16-18-8-5-11-20(14-18)26-21(28)19-9-6-10-19;/h5,8,11,14,17,19,27H,3-4,6-7,9-10,12-13,15-16H2,1-2H3,(H,26,28)(H2,23,24,25);1H
InChIKeyKGXCLWFDGFNWMS-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.90
Rot. Bonds11

About N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 111713268) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID111713268
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC NameN-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1cccc(NC(=O)C2CCC2)c1)NCC.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-7-17(12-13-27)15-24-22(23-4-2)25-16-18-8-5-11-20(14-18)26-21(28)19-9-6-10-19;/h5,8,11,14,17,19,27H,3-4,6-7,9-10,12-13,15-16H2,1-2H3,(H,26,28)(H2,23,24,25);1H
InChIKeyKGXCLWFDGFNWMS-UHFFFAOYSA-N
XLogP3.90
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[3-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111715674
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
N-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111929758
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111901141
N-[3-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]phenyl]acetamide
CID 111714652
N-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111359243
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110976818
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110981162
tert-butyl N-[2-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885344
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111174939
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111711983

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 111713268) is N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is CCCC(CCO)CN/C(=N/Cc1cccc(NC(=O)C2CCC2)c1)NCC.I.
What is the InChIKey of N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is KGXCLWFDGFNWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-3-7-17(12-13-27)15-24-22(23-4-2)25-16-18-8-5-11-20(14-18)26-21(28)19-9-6-10-19;/h5,8,11,14,17,19,27H,3-4,6-7,9-10,12-13,15-16H2,1-2H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.90, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 111713268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).