N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide

C22H36N4O3 — CID 111404855

IUPACN-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCCCOCCOC
InChIInChI=1S/C22H36N4O3/c1-3-23-22(24-12-7-13-29-15-14-28-2)25-17-18-8-6-11-20(16-18)26-21(27)19-9-4-5-10-19/h6,8,11,16,19H,3-5,7,9-10,12-15,17H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeySGGHPTXURSVHOJ-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.92
Rot. Bonds12

About N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 111404855) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID111404855
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC NameN-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCCCOCCOC
InChIInChI=1S/C22H36N4O3/c1-3-23-22(24-12-7-13-29-15-14-28-2)25-17-18-8-6-11-20(16-18)26-21(27)19-9-4-5-10-19/h6,8,11,16,19H,3-5,7,9-10,12-15,17H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeySGGHPTXURSVHOJ-UHFFFAOYSA-N
XLogP2.92
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.92
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110976818
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111223219
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111408611
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
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
tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887371
N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111407066
N-[3-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075161
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
N-[3-[[[ethylamino-[(3-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111250181
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110976854

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide (CID 111404855) is N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCCCOCCOC.
What is the InChIKey of N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is SGGHPTXURSVHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-3-23-22(24-12-7-13-29-15-14-28-2)25-17-18-8-6-11-20(16-18)26-21(27)19-9-4-5-10-19/h6,8,11,16,19H,3-5,7,9-10,12-15,17H2,1-2H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 404.56 g/mol, XLogP of 2.92, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 111404855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).