N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

C23H40IN5O — CID 111000192

IUPACN-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(NC(=O)C2CCC2)c1.I
InChIInChI=1S/C23H39N5O.HI/c1-5-28(6-2)15-9-10-18(3)26-23(24-4)25-17-19-11-7-14-21(16-19)27-22(29)20-12-8-13-20;/h7,11,14,16,18,20H,5-6,8-10,12-13,15,17H2,1-4H3,(H,27,29)(H2,24,25,26);1H
InChIKeyCKSSTJWCPZWCOT-UHFFFAOYSA-N
MW529.51 g/mol
LogP4.22
Rot. Bonds11

About N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 111000192) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID111000192
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC NameN-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(NC(=O)C2CCC2)c1.I
InChIInChI=1S/C23H39N5O.HI/c1-5-28(6-2)15-9-10-18(3)26-23(24-4)25-17-19-11-7-14-21(16-19)27-22(29)20-12-8-13-20;/h7,11,14,16,18,20H,5-6,8-10,12-13,15,17H2,1-4H3,(H,27,29)(H2,24,25,26);1H
InChIKeyCKSSTJWCPZWCOT-UHFFFAOYSA-N
XLogP4.22
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111000222
1-[5-(diethylamino)pentan-2-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110999062
N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111149723
N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111159717
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110998216
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111183227
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 111124880
N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide
CID 111212921
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111957603
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111124506
N-[3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111145359
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110999396

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 111000192) is N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(NC(=O)C2CCC2)c1.I.
What is the InChIKey of N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is CKSSTJWCPZWCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-5-28(6-2)15-9-10-18(3)26-23(24-4)25-17-19-11-7-14-21(16-19)27-22(29)20-12-8-13-20;/h7,11,14,16,18,20H,5-6,8-10,12-13,15,17H2,1-4H3,(H,27,29)(H2,24,25,26);1H.
What are the key properties of N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 111000192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).