N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide

C25H44IN5O2 — CID 111866999

IUPACN-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCCN1CCC(CN/C(=N\CC(=O)NC(C)(C)C)Nc2ccc(OC(C)C)cc2)CC1.I
InChIInChI=1S/C25H43N5O2.HI/c1-7-14-30-15-12-20(13-16-30)17-26-24(27-18-23(31)29-25(4,5)6)28-21-8-10-22(11-9-21)32-19(2)3;/h8-11,19-20H,7,12-18H2,1-6H3,(H,29,31)(H2,26,27,28);1H
InChIKeyQNWUJFJXVIFDKT-UHFFFAOYSA-N
MW573.56 g/mol
LogP4.49
Rot. Bonds9

About N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111866999) has the molecular formula C25H44IN5O2 and a molecular weight of 573.56 g/mol. Its IUPAC name is N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111866999
Molecular FormulaC25H44IN5O2
Molecular Weight573.56 g/mol
Exact Mass573.25
IUPAC NameN-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCCN1CCC(CN/C(=N\CC(=O)NC(C)(C)C)Nc2ccc(OC(C)C)cc2)CC1.I
InChIInChI=1S/C25H43N5O2.HI/c1-7-14-30-15-12-20(13-16-30)17-26-24(27-18-23(31)29-25(4,5)6)28-21-8-10-22(11-9-21)32-19(2)3;/h8-11,19-20H,7,12-18H2,1-6H3,(H,29,31)(H2,26,27,28);1H
InChIKeyQNWUJFJXVIFDKT-UHFFFAOYSA-N
XLogP4.49
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.56
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866817
N-tert-butyl-2-[[[2-[cyclopropyl(methyl)amino]propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866899
N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866846
N-tert-butyl-2-[[(2-morpholin-4-ylpropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111860289
N-tert-butyl-2-[[(3-methoxypropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111494539
methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate
CID 111866964
N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111867051
N-tert-butyl-2-[[[(3-methylthiophen-2-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866726
N-tert-butyl-2-[[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866824
N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111867094
N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866939
N-tert-butyl-2-[[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385817

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide (CID 111866999) is N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide is CCCN1CCC(CN/C(=N\CC(=O)NC(C)(C)C)Nc2ccc(OC(C)C)cc2)CC1.I.
What is the InChIKey of N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is QNWUJFJXVIFDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2.HI/c1-7-14-30-15-12-20(13-16-30)17-26-24(27-18-23(31)29-25(4,5)6)28-21-8-10-22(11-9-21)32-19(2)3;/h8-11,19-20H,7,12-18H2,1-6H3,(H,29,31)(H2,26,27,28);1H.
What are the key properties of N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 573.56 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111866999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).