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

C20H29IN4O2 — CID 110937733

IUPACN-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCc1ccco1.I
InChIInChI=1S/C20H28N4O2.HI/c1-4-15(3)24-19(25)17-10-8-16(9-11-17)13-22-20(21-5-2)23-14-18-7-6-12-26-18;/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyZJDGPUASPKEYOV-UHFFFAOYSA-N
MW484.38 g/mol
LogP3.68
Rot. Bonds8

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

N-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 110937733) has the molecular formula C20H29IN4O2 and a molecular weight of 484.38 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID110937733
Molecular FormulaC20H29IN4O2
Molecular Weight484.38 g/mol
Exact Mass484.13
IUPAC NameN-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCc1ccco1.I
InChIInChI=1S/C20H28N4O2.HI/c1-4-15(3)24-19(25)17-10-8-16(9-11-17)13-22-20(21-5-2)23-14-18-7-6-12-26-18;/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyZJDGPUASPKEYOV-UHFFFAOYSA-N
XLogP3.68
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 53.68
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-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119
4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110938837
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938023
N-[4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110937518
N-ethyl-3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110937719
N-butan-2-yl-4-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111611001
N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110943709
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
N-butan-2-yl-4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111222156
N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111395490
N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide
CID 111928681
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110937807

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 110937733) is N-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCc1ccco1.I.
What is the InChIKey of N-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is ZJDGPUASPKEYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.HI/c1-4-15(3)24-19(25)17-10-8-16(9-11-17)13-22-20(21-5-2)23-14-18-7-6-12-26-18;/h6-12,15H,4-5,13-14H2,1-3H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 484.38 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110937733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).