N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide

C24H39IN4O3 — CID 111647185

IUPACN-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCCCOCC1CCOC1.I
InChIInChI=1S/C24H38N4O3.HI/c1-2-25-24(26-12-6-13-30-17-20-11-14-31-18-20)27-16-19-7-5-10-22(15-19)28-23(29)21-8-3-4-9-21;/h5,7,10,15,20-21H,2-4,6,8-9,11-14,16-18H2,1H3,(H,28,29)(H2,25,26,27);1H
InChIKeyYUXVIWISDHCLNZ-UHFFFAOYSA-N
MW558.51 g/mol
LogP3.93
Rot. Bonds11

About N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide

N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (PubChem CID 111647185) has the molecular formula C24H39IN4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
PubChem CID111647185
Molecular FormulaC24H39IN4O3
Molecular Weight558.51 g/mol
Exact Mass558.21
IUPAC NameN-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCCCOCC1CCOC1.I
InChIInChI=1S/C24H38N4O3.HI/c1-2-25-24(26-12-6-13-30-17-20-11-14-31-18-20)27-16-19-7-5-10-22(15-19)28-23(29)21-8-3-4-9-21;/h5,7,10,15,20-21H,2-4,6,8-9,11-14,16-18H2,1H3,(H,28,29)(H2,25,26,27);1H
InChIKeyYUXVIWISDHCLNZ-UHFFFAOYSA-N
XLogP3.93
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 53.93
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111404855
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110976818
1-ethyl-2-[(3-nitrophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646829
N-[3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111398962
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648106
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645978
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647418
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111646879
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (CID 111647185) is N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCC2)c1)NCCCOCC1CCOC1.I.
What is the InChIKey of N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The InChIKey is YUXVIWISDHCLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.HI/c1-2-25-24(26-12-6-13-30-17-20-11-14-31-18-20)27-16-19-7-5-10-22(15-19)28-23(29)21-8-3-4-9-21;/h5,7,10,15,20-21H,2-4,6,8-9,11-14,16-18H2,1H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is sourced from PubChem (CID 111647185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).