N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide

C24H33IN4O2 — CID 111417352

IUPACN-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCc1cccc(NC(=O)C2CCCC2)c1.I
InChIInChI=1S/C24H32N4O2.HI/c1-25-24(26-15-8-16-30-22-13-3-2-4-14-22)27-18-19-9-7-12-21(17-19)28-23(29)20-10-5-6-11-20;/h2-4,7,9,12-14,17,20H,5-6,8,10-11,15-16,18H2,1H3,(H,28,29)(H2,25,26,27);1H
InChIKeyCAAUTGCDFZJWRK-UHFFFAOYSA-N
MW536.46 g/mol
LogP4.57
Rot. Bonds9

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

N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (PubChem CID 111417352) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
PubChem CID111417352
Molecular FormulaC24H33IN4O2
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC NameN-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCc1cccc(NC(=O)C2CCCC2)c1.I
InChIInChI=1S/C24H32N4O2.HI/c1-25-24(26-15-8-16-30-22-13-3-2-4-14-22)27-18-19-9-7-12-21(17-19)28-23(29)20-10-5-6-11-20;/h2-4,7,9,12-14,17,20H,5-6,8,10-11,15-16,18H2,1H3,(H,28,29)(H2,25,26,27);1H
InChIKeyCAAUTGCDFZJWRK-UHFFFAOYSA-N
XLogP4.57
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111149723
N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111944566
N-[3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111400405
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 109460343
N-[3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111006754
N-[3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111399953
tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886979
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111183227
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 110969138
N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111882907
N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 109409269
N-[3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111939570

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (CID 111417352) is N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is C/N=C(\NCCCOc1ccccc1)NCc1cccc(NC(=O)C2CCCC2)c1.I.
What is the InChIKey of N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The InChIKey is CAAUTGCDFZJWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-25-24(26-15-8-16-30-22-13-3-2-4-14-22)27-18-19-9-7-12-21(17-19)28-23(29)20-10-5-6-11-20;/h2-4,7,9,12-14,17,20H,5-6,8,10-11,15-16,18H2,1H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 4.57, 9 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-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is sourced from PubChem (CID 111417352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).