2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C24H33IN4O2 — CID 111852533

IUPAC2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C24H32N4O2.HI/c1-26-23(27-16-13-19-9-11-21(12-10-19)30-17-22(25)29)28-18-24(14-5-6-15-24)20-7-3-2-4-8-20;/h2-4,7-12H,5-6,13-18H2,1H3,(H2,25,29)(H2,26,27,28);1H
InChIKeyUAULPPCNUGKMAE-UHFFFAOYSA-N
MW536.46 g/mol
LogP3.39
Rot. Bonds9

About 2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111852533) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID111852533
Molecular FormulaC24H33IN4O2
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC Name2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C24H32N4O2.HI/c1-26-23(27-16-13-19-9-11-21(12-10-19)30-17-22(25)29)28-18-24(14-5-6-15-24)20-7-3-2-4-8-20;/h2-4,7-12H,5-6,13-18H2,1H3,(H2,25,29)(H2,26,27,28);1H
InChIKeyUAULPPCNUGKMAE-UHFFFAOYSA-N
XLogP3.39
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.39
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

2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111639578
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111614851
2-[4-[2-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111635918
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194258
2-[4-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111867456
2-[4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111150322
2-[3-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999104
2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111894338
2-[3-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985882
N-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111852426
2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111558133
2-[4-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111687081

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111852533) is 2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCCc1ccc(OCC(N)=O)cc1)NCC1(c2ccccc2)CCCC1.I.
What is the InChIKey of 2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is UAULPPCNUGKMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-26-23(27-16-13-19-9-11-21(12-10-19)30-17-22(25)29)28-18-24(14-5-6-15-24)20-7-3-2-4-8-20;/h2-4,7-12H,5-6,13-18H2,1H3,(H2,25,29)(H2,26,27,28);1H.
What are the key properties of 2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111852533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).