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

C19H31IN4O — CID 111159717

IUPACN-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1cccc(NC(=O)C2CCC2)c1.I
InChIInChI=1S/C19H30N4O.HI/c1-4-5-12-23(3)19(20-2)21-14-15-8-6-11-17(13-15)22-18(24)16-9-7-10-16;/h6,8,11,13,16H,4-5,7,9-10,12,14H2,1-3H3,(H,20,21)(H,22,24);1H
InChIKeyVPBHCGGXMDCLHU-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.85
Rot. Bonds7

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

N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 111159717) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID111159717
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC NameN-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1cccc(NC(=O)C2CCC2)c1.I
InChIInChI=1S/C19H30N4O.HI/c1-4-5-12-23(3)19(20-2)21-14-15-8-6-11-17(13-15)22-18(24)16-9-7-10-16;/h6,8,11,13,16H,4-5,7,9-10,12,14H2,1-3H3,(H,20,21)(H,22,24);1H
InChIKeyVPBHCGGXMDCLHU-UHFFFAOYSA-N
XLogP3.85
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.85
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'}

Analyze N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 109496199
N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111149723
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 109384691
N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111000192
2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(3-ethylphenyl)acetamide
CID 111159950
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
N-[3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111145359
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111183227
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111957603
methyl 1-[N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253354

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 111159717) is N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is CCCCN(C)/C(=N\C)NCc1cccc(NC(=O)C2CCC2)c1.I.
What is the InChIKey of N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is VPBHCGGXMDCLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-4-5-12-23(3)19(20-2)21-14-15-8-6-11-17(13-15)22-18(24)16-9-7-10-16;/h6,8,11,13,16H,4-5,7,9-10,12,14H2,1-3H3,(H,20,21)(H,22,24);1H.
What are the key properties of N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 111159717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).