N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide

C24H35IN4O2 — CID 111169215

IUPACN-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C24H34N4O2.HI/c1-5-18(3)28-23(29)21-9-7-8-20(16-21)17-27-24(25-6-2)26-15-14-19-10-12-22(30-4)13-11-19;/h7-13,16,18H,5-6,14-15,17H2,1-4H3,(H,28,29)(H2,25,26,27);1H
InChIKeyCVRWUDPTPTUDEJ-UHFFFAOYSA-N
MW538.47 g/mol
LogP4.14
Rot. Bonds10

About N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111169215) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111169215
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC NameN-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C24H34N4O2.HI/c1-5-18(3)28-23(29)21-9-7-8-20(16-21)17-27-24(25-6-2)26-15-14-19-10-12-22(30-4)13-11-19;/h7-13,16,18H,5-6,14-15,17H2,1-4H3,(H,28,29)(H2,25,26,27);1H
InChIKeyCVRWUDPTPTUDEJ-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
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-butan-2-yl-3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111214098
3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631728
N-butan-2-yl-3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111339731
N-butan-2-yl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111879658
N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111362035
N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111239699
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111395490
N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111641195
N-butan-2-yl-3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111928125
N-butan-2-yl-3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]benzamide
CID 111607365

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111169215) is N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is CVRWUDPTPTUDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-5-18(3)28-23(29)21-9-7-8-20(16-21)17-27-24(25-6-2)26-15-14-19-10-12-22(30-4)13-11-19;/h7-13,16,18H,5-6,14-15,17H2,1-4H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111169215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).