N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide

C21H29IN4O — CID 110950881

IUPACN-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N/C)N(C)Cc2ccccc2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-4-9-20(26)24-19-13-8-12-18(14-19)15-23-21(22-2)25(3)16-17-10-6-5-7-11-17;/h5-8,10-14H,4,9,15-16H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyXKOPUZQETMELAH-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.25
Rot. Bonds7

About N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 110950881) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID110950881
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC NameN-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N/C)N(C)Cc2ccccc2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-4-9-20(26)24-19-13-8-12-18(14-19)15-23-21(22-2)25(3)16-17-10-6-5-7-11-17;/h5-8,10-14H,4,9,15-16H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyXKOPUZQETMELAH-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,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109422305
N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110952025
N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061656
2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111274933
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950852
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110915904
1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951285
1-benzyl-3-[[3-(dimethylamino)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951993
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
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111001248

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide (CID 110950881) is N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(CN/C(=N/C)N(C)Cc2ccccc2)c1.I.
What is the InChIKey of N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is XKOPUZQETMELAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-4-9-20(26)24-19-13-8-12-18(14-19)15-23-21(22-2)25(3)16-17-10-6-5-7-11-17;/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-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)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-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 110950881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).