N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

C19H31IN4O2 — CID 110976818

IUPACN-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCCOC.I
InChIInChI=1S/C19H30N4O2.HI/c1-3-20-19(21-11-6-12-25-2)22-14-15-7-4-10-17(13-15)23-18(24)16-8-5-9-16;/h4,7,10,13,16H,3,5-6,8-9,11-12,14H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyQINXKBKSZUPVFG-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.13
Rot. Bonds9

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

N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 110976818) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID110976818
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC NameN-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCCOC.I
InChIInChI=1S/C19H30N4O2.HI/c1-3-20-19(21-11-6-12-25-2)22-14-15-7-4-10-17(13-15)23-18(24)16-8-5-9-16;/h4,7,10,13,16H,3,5-6,8-9,11-12,14H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyQINXKBKSZUPVFG-UHFFFAOYSA-N
XLogP3.13
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111404855
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111223219
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887371
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110976854
tert-butyl N-[2-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885344
N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111398962
N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111647185
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111408611
N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111213695
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111182894

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 110976818) is N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCCOC.I.
What is the InChIKey of N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is QINXKBKSZUPVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-3-20-19(21-11-6-12-25-2)22-14-15-7-4-10-17(13-15)23-18(24)16-8-5-9-16;/h4,7,10,13,16H,3,5-6,8-9,11-12,14H2,1-2H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 110976818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).