N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C21H29IN4O — CID 111061656

IUPACN-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(/NCc2ccccc2)N(C)C)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-4-9-20(26)24-19-13-8-12-18(14-19)16-23-21(25(2)3)22-15-17-10-6-5-7-11-17;/h5-8,10-14H,4,9,15-16H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyURFMNGRFXVWCCY-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.25
Rot. Bonds7

About N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111061656) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111061656
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC NameN-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(/NCc2ccccc2)N(C)C)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-4-9-20(26)24-19-13-8-12-18(14-19)16-23-21(25(2)3)22-15-17-10-6-5-7-11-17;/h5-8,10-14H,4,9,15-16H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyURFMNGRFXVWCCY-UHFFFAOYSA-N
XLogP4.25
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.25
H-Bond Donors ≤ 52
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-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110950881
3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 119118038
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071197
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058698
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111243811
N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111009653
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058875
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
CID 111030268
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110915904
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111876256
N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111243808
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061602

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 111061656) is N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(C/N=C(/NCc2ccccc2)N(C)C)c1.I.
What is the InChIKey of N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is URFMNGRFXVWCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-4-9-20(26)24-19-13-8-12-18(14-19)16-23-21(25(2)3)22-15-17-10-6-5-7-11-17;/h5-8,10-14H,4,9,15-16H2,1-3H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111061656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).