3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

C22H40IN5O2 — CID 111240726

IUPAC3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1cccc(C(=O)NCCN(C)C)c1)NCC.I
InChIInChI=1S/C22H39N5O2.HI/c1-5-7-15-29-16-9-12-25-22(23-6-2)26-18-19-10-8-11-20(17-19)21(28)24-13-14-27(3)4;/h8,10-11,17H,5-7,9,12-16,18H2,1-4H3,(H,24,28)(H2,23,25,26);1H
InChIKeyZRIZONPBZYWYQU-UHFFFAOYSA-N
MW533.50 g/mol
LogP2.86
Rot. Bonds14

About 3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (PubChem CID 111240726) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
PubChem CID111240726
Molecular FormulaC22H40IN5O2
Molecular Weight533.50 g/mol
Exact Mass533.22
IUPAC Name3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1cccc(C(=O)NCCN(C)C)c1)NCC.I
InChIInChI=1S/C22H39N5O2.HI/c1-5-7-15-29-16-9-12-25-22(23-6-2)26-18-19-10-8-11-20(17-19)21(28)24-13-14-27(3)4;/h8,10-11,17H,5-7,9,12-16,18H2,1-4H3,(H,24,28)(H2,23,25,26);1H
InChIKeyZRIZONPBZYWYQU-UHFFFAOYSA-N
XLogP2.86
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 52.86
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-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944108
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111407851
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111646879
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
CID 111652128
3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111240007
N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111239699
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111001082
3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111357797
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111956696
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111125576
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111233342

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (CID 111240726) is 3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is CCCCOCCCN/C(=N/Cc1cccc(C(=O)NCCN(C)C)c1)NCC.I.
What is the InChIKey of 3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
The InChIKey is ZRIZONPBZYWYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-5-7-15-29-16-9-12-25-22(23-6-2)26-18-19-10-8-11-20(17-19)21(28)24-13-14-27(3)4;/h8,10-11,17H,5-7,9,12-16,18H2,1-4H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of 3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?
3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 2.86, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111240726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).