N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C18H31IN4O — CID 110965358

IUPACN-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1ccc(C/N=C(\NCC)NC(C)(C)C)cc1.I
InChIInChI=1S/C18H30N4O.HI/c1-6-8-16(23)21-15-11-9-14(10-12-15)13-20-17(19-7-2)22-18(3,4)5;/h9-12H,6-8,13H2,1-5H3,(H,21,23)(H2,19,20,22);1H
InChIKeyHZWVEYHYYUBHIA-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.90
Rot. Bonds6

About N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 110965358) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID110965358
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC NameN-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1ccc(C/N=C(\NCC)NC(C)(C)C)cc1.I
InChIInChI=1S/C18H30N4O.HI/c1-6-8-16(23)21-15-11-9-14(10-12-15)13-20-17(19-7-2)22-18(3,4)5;/h9-12H,6-8,13H2,1-5H3,(H,21,23)(H2,19,20,22);1H
InChIKeyHZWVEYHYYUBHIA-UHFFFAOYSA-N
XLogP3.90
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.90
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

methyl N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110966331
N-[4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111124938
N-[4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111224573
N-[4-[[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111693032
N-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111146878
1-tert-butyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110965859
N-[4-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111237363
N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111660374
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 110965522
N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111893905
N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111864489
N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111950322

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 110965358) is N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1ccc(C/N=C(\NCC)NC(C)(C)C)cc1.I.
What is the InChIKey of N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is HZWVEYHYYUBHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-6-8-16(23)21-15-11-9-14(10-12-15)13-20-17(19-7-2)22-18(3,4)5;/h9-12H,6-8,13H2,1-5H3,(H,21,23)(H2,19,20,22);1H.
What are the key properties of N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 110965358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).