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

C14H23IN4O — CID 110915904

IUPACN-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N/C)NC)c1.I
InChIInChI=1S/C14H22N4O.HI/c1-4-6-13(19)18-12-8-5-7-11(9-12)10-17-14(15-2)16-3;/h5,7-9H,4,6,10H2,1-3H3,(H,18,19)(H2,15,16,17);1H
InChIKeyLLZMCXNFNWIBQT-UHFFFAOYSA-N
MW390.27 g/mol
LogP2.34
Rot. Bonds5

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

N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 110915904) has the molecular formula C14H23IN4O and a molecular weight of 390.27 g/mol. Its IUPAC name is N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID110915904
Molecular FormulaC14H23IN4O
Molecular Weight390.27 g/mol
Exact Mass390.09
IUPAC NameN-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N/C)NC)c1.I
InChIInChI=1S/C14H22N4O.HI/c1-4-6-13(19)18-12-8-5-7-11(9-12)10-17-14(15-2)16-3;/h5,7-9H,4,6,10H2,1-3H3,(H,18,19)(H2,15,16,17);1H
InChIKeyLLZMCXNFNWIBQT-UHFFFAOYSA-N
XLogP2.34
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 52.34
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-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111243808
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111876256
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111001248
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 110915530
N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111249506
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 110918783
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111956590
N-[3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109472354
N-[3-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111174988
N-[3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 110974489
N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111690367
N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111900851

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide (CID 110915904) is N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(CN/C(=N/C)NC)c1.I.
What is the InChIKey of N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is LLZMCXNFNWIBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O.HI/c1-4-6-13(19)18-12-8-5-7-11(9-12)10-17-14(15-2)16-3;/h5,7-9H,4,6,10H2,1-3H3,(H,18,19)(H2,15,16,17);1H.
What are the key properties of N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 390.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 110915904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).