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

C20H35IN4O — CID 111000898

IUPACN-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NC(C)C(C)C.I
InChIInChI=1S/C20H34N4O.HI/c1-7-15(5)23-19(25)18-11-9-10-17(12-18)13-22-20(21-8-2)24-16(6)14(3)4;/h9-12,14-16H,7-8,13H2,1-6H3,(H,23,25)(H2,21,22,24);1H
InChIKeyZVYFSQNYDDIDKT-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.93
Rot. Bonds8

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

N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111000898) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111000898
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC NameN-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NC(C)C(C)C.I
InChIInChI=1S/C20H34N4O.HI/c1-7-15(5)23-19(25)18-11-9-10-17(12-18)13-22-20(21-8-2)24-16(6)14(3)4;/h9-12,14-16H,7-8,13H2,1-6H3,(H,23,25)(H2,21,22,24);1H
InChIKeyZVYFSQNYDDIDKT-UHFFFAOYSA-N
XLogP3.93
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.93
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

3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110943749
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110943750
N-butan-2-yl-3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]benzamide
CID 110948290
N-butan-2-yl-3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111364927
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111001082
N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124030
3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631728
N-butan-2-yl-3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111928125
N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111239699
N-butan-2-yl-3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]benzamide
CID 111607365
N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111169215
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111000898) is N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NC(C)C(C)C.I.
What is the InChIKey of N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is ZVYFSQNYDDIDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-7-15(5)23-19(25)18-11-9-10-17(12-18)13-22-20(21-8-2)24-16(6)14(3)4;/h9-12,14-16H,7-8,13H2,1-6H3,(H,23,25)(H2,21,22,24);1H.
What are the key properties of N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111000898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).