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

C19H33IN4O — CID 110944119

IUPACN-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NC(C)CC.I
InChIInChI=1S/C19H32N4O.HI/c1-6-14(4)22-18(24)17-11-9-16(10-12-17)13-21-19(20-8-3)23-15(5)7-2;/h9-12,14-15H,6-8,13H2,1-5H3,(H,22,24)(H2,20,21,23);1H
InChIKeyVNLLWXLXLPORPN-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.69
Rot. Bonds8

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

N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 110944119) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID110944119
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC NameN-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NC(C)CC.I
InChIInChI=1S/C19H32N4O.HI/c1-6-14(4)22-18(24)17-11-9-16(10-12-17)13-21-19(20-8-3)23-15(5)7-2;/h9-12,14-15H,6-8,13H2,1-5H3,(H,22,24)(H2,20,21,23);1H
InChIKeyVNLLWXLXLPORPN-UHFFFAOYSA-N
XLogP3.69
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.69
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

N-butan-2-yl-4-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111611001
N-ethyl-4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124820
N-butan-2-yl-4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111222156
N-butan-2-yl-4-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]benzamide
CID 111928681
N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111195763
N-butan-2-yl-4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110937733
N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110945633
4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111203574
N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111395490
N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191477
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide
CID 111704074

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 110944119) is N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NC(C)CC.I.
What is the InChIKey of N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is VNLLWXLXLPORPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-6-14(4)22-18(24)17-11-9-16(10-12-17)13-21-19(20-8-3)23-15(5)7-2;/h9-12,14-15H,6-8,13H2,1-5H3,(H,22,24)(H2,20,21,23);1H.
What are the key properties of N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.69, 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-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110944119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).