N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide

C22H34N4O2S — CID 109436847

IUPACN-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cccc(NC(=O)C3CCC3)c2)C1
InChIInChI=1S/C22H34N4O2S/c1-3-29(28)20-12-6-11-19(14-20)26-22(23-2)24-15-16-7-4-10-18(13-16)25-21(27)17-8-5-9-17/h4,7,10,13,17,19-20H,3,5-6,8-9,11-12,14-15H2,1-2H3,(H,25,27)(H2,23,24,26)
InChIKeyAHXDPGASHLTYHX-UHFFFAOYSA-N
MW418.61 g/mol
LogP3.17
Rot. Bonds7

About N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 109436847) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID109436847
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC NameN-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cccc(NC(=O)C3CCC3)c2)C1
InChIInChI=1S/C22H34N4O2S/c1-3-29(28)20-12-6-11-19(14-20)26-22(23-2)24-15-16-7-4-10-18(13-16)25-21(27)17-8-5-9-17/h4,7,10,13,17,19-20H,3,5-6,8-9,11-12,14-15H2,1-2H3,(H,25,27)(H2,23,24,26)
InChIKeyAHXDPGASHLTYHX-UHFFFAOYSA-N
XLogP3.17
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 53.17
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'}

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Related Compounds

N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 109437546
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109438384
2-(dimethylamino)-N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109439054
3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109440751
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 109437578
N-cyclopropyl-2-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 109438365
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109438441
N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111020019
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109438394
N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111142616
N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 109457274
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide (CID 109436847) is N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide is CCS(=O)C1CCCC(N/C(=N/C)NCc2cccc(NC(=O)C3CCC3)c2)C1.
What is the InChIKey of N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is AHXDPGASHLTYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-3-29(28)20-12-6-11-19(14-20)26-22(23-2)24-15-16-7-4-10-18(13-16)25-21(27)17-8-5-9-17/h4,7,10,13,17,19-20H,3,5-6,8-9,11-12,14-15H2,1-2H3,(H,25,27)(H2,23,24,26).
What are the key properties of N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 418.61 g/mol, XLogP of 3.17, 7 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]cyclobutanecarboxamide is sourced from PubChem (CID 109436847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).