N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide

C22H38N4O2 — CID 111239699

IUPACN-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCCCOCCCN/C(=N/Cc1cccc(C(=O)NC(C)CC)c1)NCC
InChIInChI=1S/C22H38N4O2/c1-5-8-14-28-15-10-13-24-22(23-7-3)25-17-19-11-9-12-20(16-19)21(27)26-18(4)6-2/h9,11-12,16,18H,5-8,10,13-15,17H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyIEJKANDZGONPSZ-UHFFFAOYSA-N
MW390.57 g/mol
LogP3.48
Rot. Bonds13

About N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide

N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide (PubChem CID 111239699) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
PubChem CID111239699
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC NameN-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCCCOCCCN/C(=N/Cc1cccc(C(=O)NC(C)CC)c1)NCC
InChIInChI=1S/C22H38N4O2/c1-5-8-14-28-15-10-13-24-22(23-7-3)25-17-19-11-9-12-20(16-19)21(27)26-18(4)6-2/h9,11-12,16,18H,5-8,10,13-15,17H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyIEJKANDZGONPSZ-UHFFFAOYSA-N
XLogP3.48
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111240726
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631728
N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111169215
N-butan-2-yl-3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111928125
N-butan-2-yl-4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111222156
N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111362035
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
N-butan-2-yl-3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111339731
N-butan-2-yl-3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]benzamide
CID 111607365
N-butan-2-yl-3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111279348
N-butan-2-yl-3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111364927

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide (CID 111239699) is N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide is CCCCOCCCN/C(=N/Cc1cccc(C(=O)NC(C)CC)c1)NCC.
What is the InChIKey of N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is IEJKANDZGONPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-5-8-14-28-15-10-13-24-22(23-7-3)25-17-19-11-9-12-20(16-19)21(27)26-18(4)6-2/h9,11-12,16,18H,5-8,10,13-15,17H2,1-4H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide?
N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 390.57 g/mol, XLogP of 3.48, 13 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-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111239699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).