3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide

C23H33N5OS — CID 111011665

IUPAC3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)NCC(c2cccs2)N2CCCC2)c1
InChIInChI=1S/C23H33N5OS/c1-3-11-25-22(29)19-9-6-8-18(15-19)16-26-23(24-2)27-17-20(21-10-7-14-30-21)28-12-4-5-13-28/h6-10,14-15,20H,3-5,11-13,16-17H2,1-2H3,(H,25,29)(H2,24,26,27)
InChIKeyMTKVCHPKOOVKKB-UHFFFAOYSA-N
MW427.62 g/mol
LogP3.39
Rot. Bonds9

About 3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide

3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide (PubChem CID 111011665) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is 3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
PubChem CID111011665
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC Name3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)NCC(c2cccs2)N2CCCC2)c1
InChIInChI=1S/C23H33N5OS/c1-3-11-25-22(29)19-9-6-8-18(15-19)16-26-23(24-2)27-17-20(21-10-7-14-30-21)28-12-4-5-13-28/h6-10,14-15,20H,3-5,11-13,16-17H2,1-2H3,(H,25,29)(H2,24,26,27)
InChIKeyMTKVCHPKOOVKKB-UHFFFAOYSA-N
XLogP3.39
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111012285
3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111260083
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011857
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111771608
2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111011581
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111325467
3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012410
3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111937084
3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17011590
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516

Frequently Asked Questions

What is the IUPAC name of 3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide (CID 111011665) is 3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(CN/C(=N/C)NCC(c2cccs2)N2CCCC2)c1.
What is the InChIKey of 3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide?
The InChIKey is MTKVCHPKOOVKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-3-11-25-22(29)19-9-6-8-18(15-19)16-26-23(24-2)27-17-20(21-10-7-14-30-21)28-12-4-5-13-28/h6-10,14-15,20H,3-5,11-13,16-17H2,1-2H3,(H,25,29)(H2,24,26,27).
What are the key properties of 3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide?
3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide has a molecular weight of 427.62 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111011665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).