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

C15H25IN4O — CID 110918783

IUPACN-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESC/N=C(\NC)NCc1cccc(NC(=O)CC(C)C)c1.I
InChIInChI=1S/C15H24N4O.HI/c1-11(2)8-14(20)19-13-7-5-6-12(9-13)10-18-15(16-3)17-4;/h5-7,9,11H,8,10H2,1-4H3,(H,19,20)(H2,16,17,18);1H
InChIKeyFBZMYFRITNFZCQ-UHFFFAOYSA-N
MW404.30 g/mol
LogP2.58
Rot. Bonds5

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

N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (PubChem CID 110918783) has the molecular formula C15H25IN4O and a molecular weight of 404.30 g/mol. Its IUPAC name is N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
PubChem CID110918783
Molecular FormulaC15H25IN4O
Molecular Weight404.30 g/mol
Exact Mass404.11
IUPAC NameN-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESC/N=C(\NC)NCc1cccc(NC(=O)CC(C)C)c1.I
InChIInChI=1S/C15H24N4O.HI/c1-11(2)8-14(20)19-13-7-5-6-12(9-13)10-18-15(16-3)17-4;/h5-7,9,11H,8,10H2,1-4H3,(H,19,20)(H2,16,17,18);1H
InChIKeyFBZMYFRITNFZCQ-UHFFFAOYSA-N
XLogP2.58
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 52.58
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-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
CID 111176712
3-methyl-N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111003001
3-methyl-N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111244021
3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110983281
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 110915530
N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111868517
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110915904
N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
CID 111606305
3-methyl-N-[3-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111898179
3-methyl-N-[3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111893061
N-[3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111410286
N-[3-[[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
CID 111361887

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (CID 110918783) is N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is C/N=C(\NC)NCc1cccc(NC(=O)CC(C)C)c1.I.
What is the InChIKey of N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The InChIKey is FBZMYFRITNFZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.HI/c1-11(2)8-14(20)19-13-7-5-6-12(9-13)10-18-15(16-3)17-4;/h5-7,9,11H,8,10H2,1-4H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide has a molecular weight of 404.30 g/mol, XLogP of 2.58, 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]-3-methylbutanamide;hydroiodide is sourced from PubChem (CID 110918783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).