N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide

C22H31IN4OS — CID 111704442

IUPACN-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCC2)c1)NCC(C)c1ccsc1.I
InChIInChI=1S/C22H30N4OS.HI/c1-16(19-10-11-28-15-19)13-24-22(23-2)25-14-17-6-5-9-20(12-17)26-21(27)18-7-3-4-8-18;/h5-6,9-12,15-16,18H,3-4,7-8,13-14H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyYWSKEEOBHIXCHM-UHFFFAOYSA-N
MW526.49 g/mol
LogP4.96
Rot. Bonds7

About N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide

N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (PubChem CID 111704442) has the molecular formula C22H31IN4OS and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
PubChem CID111704442
Molecular FormulaC22H31IN4OS
Molecular Weight526.49 g/mol
Exact Mass526.13
IUPAC NameN-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCC2)c1)NCC(C)c1ccsc1.I
InChIInChI=1S/C22H30N4OS.HI/c1-16(19-10-11-28-15-19)13-24-22(23-2)25-14-17-6-5-9-20(12-17)26-21(27)18-7-3-4-8-18;/h5-6,9-12,15-16,18H,3-4,7-8,13-14H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyYWSKEEOBHIXCHM-UHFFFAOYSA-N
XLogP4.96
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.96
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'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111939570
N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 109409269
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111711040
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703623
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111710286
N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111149723
N-[3-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111676906
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703701
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 110969138
N-[3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111400405
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111183227
N-[3-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111342638

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (CID 111704442) is N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is C/N=C(/NCc1cccc(NC(=O)C2CCCC2)c1)NCC(C)c1ccsc1.I.
What is the InChIKey of N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The InChIKey is YWSKEEOBHIXCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS.HI/c1-16(19-10-11-28-15-19)13-24-22(23-2)25-14-17-6-5-9-20(12-17)26-21(27)18-7-3-4-8-18;/h5-6,9-12,15-16,18H,3-4,7-8,13-14H2,1-2H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is sourced from PubChem (CID 111704442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).