N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide

C24H35IN4O2 — CID 111641195

IUPACN-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCCC(C)c2ccc(OC)cc2)c1.I
InChIInChI=1S/C24H34N4O2.HI/c1-5-25-23(29)21-9-7-8-19(16-21)17-28-24(26-6-2)27-15-14-18(3)20-10-12-22(30-4)13-11-20;/h7-13,16,18H,5-6,14-15,17H2,1-4H3,(H,25,29)(H2,26,27,28);1H
InChIKeyPKJAUMFVOFHDNJ-UHFFFAOYSA-N
MW538.47 g/mol
LogP4.31
Rot. Bonds10

About N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide

N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111641195) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111641195
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC NameN-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCCC(C)c2ccc(OC)cc2)c1.I
InChIInChI=1S/C24H34N4O2.HI/c1-5-25-23(29)21-9-7-8-19(16-21)17-28-24(26-6-2)27-15-14-18(3)20-10-12-22(30-4)13-11-20;/h7-13,16,18H,5-6,14-15,17H2,1-4H3,(H,25,29)(H2,26,27,28);1H
InChIKeyPKJAUMFVOFHDNJ-UHFFFAOYSA-N
XLogP4.31
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 54.31
H-Bond Donors ≤ 53
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-ethyl-3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111181509
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111640693
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111169215
N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111622083
3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111410742
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111641058
N-ethyl-3-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]benzamide
CID 111970950
2-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111641538
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641089
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111641450
N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124030

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111641195) is N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1cccc(C/N=C(\NCC)NCCC(C)c2ccc(OC)cc2)c1.I.
What is the InChIKey of N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is PKJAUMFVOFHDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-5-25-23(29)21-9-7-8-19(16-21)17-28-24(26-6-2)27-15-14-18(3)20-10-12-22(30-4)13-11-20;/h7-13,16,18H,5-6,14-15,17H2,1-4H3,(H,25,29)(H2,26,27,28);1H.
What are the key properties of N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide?
N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111641195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).