N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide

C23H34IN5O2S — CID 111957414

IUPACN-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCc2cccc(NC(=O)CCN3CCOCC3)c2)s1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-3-20-7-8-21(31-20)17-26-23(24-2)25-16-18-5-4-6-19(15-18)27-22(29)9-10-28-11-13-30-14-12-28;/h4-8,15H,3,9-14,16-17H2,1-2H3,(H,27,29)(H2,24,25,26);1H
InChIKeyRINYELCJMIIBFA-UHFFFAOYSA-N
MW571.53 g/mol
LogP3.45
Rot. Bonds9

About N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide

N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide (PubChem CID 111957414) has the molecular formula C23H34IN5O2S and a molecular weight of 571.53 g/mol. Its IUPAC name is N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
PubChem CID111957414
Molecular FormulaC23H34IN5O2S
Molecular Weight571.53 g/mol
Exact Mass571.15
IUPAC NameN-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCc2cccc(NC(=O)CCN3CCOCC3)c2)s1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-3-20-7-8-21(31-20)17-26-23(24-2)25-16-18-5-4-6-19(15-18)27-22(29)9-10-28-11-13-30-14-12-28;/h4-8,15H,3,9-14,16-17H2,1-2H3,(H,27,29)(H2,24,25,26);1H
InChIKeyRINYELCJMIIBFA-UHFFFAOYSA-N
XLogP3.45
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.53
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111956590
N-[3-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111890435
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111136263
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111000690
N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111349634
N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 109430290
N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111173771
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111262239
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111957603
N-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111936249
N-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111724144
N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 55886714

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide (CID 111957414) is N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide is CCc1ccc(CN/C(=N\C)NCc2cccc(NC(=O)CCN3CCOCC3)c2)s1.I.
What is the InChIKey of N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The InChIKey is RINYELCJMIIBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S.HI/c1-3-20-7-8-21(31-20)17-26-23(24-2)25-16-18-5-4-6-19(15-18)27-22(29)9-10-28-11-13-30-14-12-28;/h4-8,15H,3,9-14,16-17H2,1-2H3,(H,27,29)(H2,24,25,26);1H.
What are the key properties of N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide has a molecular weight of 571.53 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide is sourced from PubChem (CID 111957414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).