N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

C22H32N4O3S — CID 110930386

IUPACN-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCCNC(=O)c1cccs1
InChIInChI=1S/C22H32N4O3S/c1-3-29-15-6-14-25-22(26-17-18-8-10-19(28-2)11-9-18)24-13-5-12-23-21(27)20-7-4-16-30-20/h4,7-11,16H,3,5-6,12-15,17H2,1-2H3,(H,23,27)(H2,24,25,26)
InChIKeyIJBXFOHFLQKQFL-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.04
Rot. Bonds13

About N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide

N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (PubChem CID 110930386) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
PubChem CID110930386
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC NameN-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCCNC(=O)c1cccs1
InChIInChI=1S/C22H32N4O3S/c1-3-29-15-6-14-25-22(26-17-18-8-10-19(28-2)11-9-18)24-13-5-12-23-21(27)20-7-4-16-30-20/h4,7-11,16H,3,5-6,12-15,17H2,1-2H3,(H,23,27)(H2,24,25,26)
InChIKeyIJBXFOHFLQKQFL-UHFFFAOYSA-N
XLogP3.04
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 110926872
N-[3-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111244196
1-(3-ethoxypropyl)-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925238
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 110926849
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110927204
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 110926811
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide
CID 111123615
3-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111456461

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide (CID 110930386) is N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCCNC(=O)c1cccs1.
What is the InChIKey of N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is IJBXFOHFLQKQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-3-29-15-6-14-25-22(26-17-18-8-10-19(28-2)11-9-18)24-13-5-12-23-21(27)20-7-4-16-30-20/h4,7-11,16H,3,5-6,12-15,17H2,1-2H3,(H,23,27)(H2,24,25,26).
What are the key properties of N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 3.04, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 110930386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).