N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

C21H35IN4O2S — CID 109438384

IUPACN-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)NC2CCCC(S(=O)CC)C2)c1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-4-8-20(26)24-17-10-6-9-16(13-17)15-23-21(22-3)25-18-11-7-12-19(14-18)28(27)5-2;/h6,9-10,13,18-19H,4-5,7-8,11-12,14-15H2,1-3H3,(H,24,26)(H2,22,23,25);1H
InChIKeyLWJVPSMMGHFIFG-UHFFFAOYSA-N
MW534.51 g/mol
LogP3.79
Rot. Bonds8

About N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 109438384) has the molecular formula C21H35IN4O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID109438384
Molecular FormulaC21H35IN4O2S
Molecular Weight534.51 g/mol
Exact Mass534.15
IUPAC NameN-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)NC2CCCC(S(=O)CC)C2)c1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-4-8-20(26)24-17-10-6-9-16(13-17)15-23-21(22-3)25-18-11-7-12-19(14-18)28(27)5-2;/h6,9-10,13,18-19H,4-5,7-8,11-12,14-15H2,1-3H3,(H,24,26)(H2,22,23,25);1H
InChIKeyLWJVPSMMGHFIFG-UHFFFAOYSA-N
XLogP3.79
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 53.79
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-(dimethylamino)-N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109439054
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 109437546
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 109436847
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 109437578
3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109440751
N-cyclopropyl-2-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 109438365
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109438394
N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111918623
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109438441
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110915904

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 109438384) is N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(CN/C(=N\C)NC2CCCC(S(=O)CC)C2)c1.I.
What is the InChIKey of N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is LWJVPSMMGHFIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S.HI/c1-4-8-20(26)24-17-10-6-9-16(13-17)15-23-21(22-3)25-18-11-7-12-19(14-18)28(27)5-2;/h6,9-10,13,18-19H,4-5,7-8,11-12,14-15H2,1-3H3,(H,24,26)(H2,22,23,25);1H.
What are the key properties of N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 534.51 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 109438384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).