N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide

C23H33IN4O — CID 111622083

IUPACN-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)c2ccc(C)cc2)c1.I
InChIInChI=1S/C23H32N4O.HI/c1-5-24-22(28)21-9-7-8-19(14-21)16-27-23(25-6-2)26-15-18(4)20-12-10-17(3)11-13-20;/h7-14,18H,5-6,15-16H2,1-4H3,(H,24,28)(H2,25,26,27);1H
InChIKeyDNLGXTZTINBTQJ-UHFFFAOYSA-N
MW508.45 g/mol
LogP4.22
Rot. Bonds8

About N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide

N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111622083) has the molecular formula C23H33IN4O and a molecular weight of 508.45 g/mol. Its IUPAC name is N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111622083
Molecular FormulaC23H33IN4O
Molecular Weight508.45 g/mol
Exact Mass508.17
IUPAC NameN-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)c2ccc(C)cc2)c1.I
InChIInChI=1S/C23H32N4O.HI/c1-5-24-22(28)21-9-7-8-19(14-21)16-27-23(25-6-2)26-15-18(4)20-12-10-17(3)11-13-20;/h7-14,18H,5-6,15-16H2,1-4H3,(H,24,28)(H2,25,26,27);1H
InChIKeyDNLGXTZTINBTQJ-UHFFFAOYSA-N
XLogP4.22
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111704127
3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111659709
3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111343259
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111342464
N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124030
N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111641195
N-ethyl-3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899980
3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111179415
3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111649135
N-[3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111622670
N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111686574
N-butan-2-yl-3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide
CID 111703289

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111622083) is N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1cccc(C/N=C(\NCC)NCC(C)c2ccc(C)cc2)c1.I.
What is the InChIKey of N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is DNLGXTZTINBTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O.HI/c1-5-24-22(28)21-9-7-8-19(14-21)16-27-23(25-6-2)26-15-18(4)20-12-10-17(3)11-13-20;/h7-14,18H,5-6,15-16H2,1-4H3,(H,24,28)(H2,25,26,27);1H.
What are the key properties of N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide?
N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111622083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).