N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C20H33IN4O — CID 111947212

IUPACN-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C20H32N4O.HI/c1-16(25)24-19-11-9-18(10-12-19)13-15-23-20(21-2)22-14-5-8-17-6-3-4-7-17;/h9-12,17H,3-8,13-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyDUKXREGWOZIDRO-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.94
Rot. Bonds8

About N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111947212) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111947212
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC NameN-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C20H32N4O.HI/c1-16(25)24-19-11-9-18(10-12-19)13-15-23-20(21-2)22-14-5-8-17-6-3-4-7-17;/h9-12,17H,3-8,13-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyDUKXREGWOZIDRO-UHFFFAOYSA-N
XLogP3.94
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-(4-acetamidophenyl)-N-(3-cyclopentylpropyl)acetamide
CID 38857062
N-[4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111221838
N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111629421
N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 110965082
N-[4-(4-cyclobutylbutyl)phenyl]acetamide
CID 130280678
N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111611999
N-[4-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111171165
4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111947686
N-[4-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 109468601
4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111947687
N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111390258
1-(4-cyclopentylbutyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111608965

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111947212) is N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is C/N=C(\NCCCC1CCCC1)NCCc1ccc(NC(C)=O)cc1.I.
What is the InChIKey of N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is DUKXREGWOZIDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-16(25)24-19-11-9-18(10-12-19)13-15-23-20(21-2)22-14-5-8-17-6-3-4-7-17;/h9-12,17H,3-8,13-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111947212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).