1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C21H37N5OS — CID 111788996

IUPAC1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCC1CCN(CCOC)CC1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H37N5OS/c1-22-21(23-16-18-7-11-25(12-8-18)13-14-27-2)24-17-19(20-6-5-15-28-20)26-9-3-4-10-26/h5-6,15,18-19H,3-4,7-14,16-17H2,1-2H3,(H2,22,23,24)
InChIKeyPDHJTJBRNFCTJD-UHFFFAOYSA-N
MW407.63 g/mol
LogP2.41
Rot. Bonds9

About 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111788996) has the molecular formula C21H37N5OS and a molecular weight of 407.63 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111788996
Molecular FormulaC21H37N5OS
Molecular Weight407.63 g/mol
Exact Mass407.27
IUPAC Name1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCC1CCN(CCOC)CC1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C21H37N5OS/c1-22-21(23-16-18-7-11-25(12-8-18)13-14-27-2)24-17-19(20-6-5-15-28-20)26-9-3-4-10-26/h5-6,15,18-19H,3-4,7-14,16-17H2,1-2H3,(H2,22,23,24)
InChIKeyPDHJTJBRNFCTJD-UHFFFAOYSA-N
XLogP2.41
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111789468
2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760063
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111789406
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111827029
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323223
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012715
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760059
1-tert-butyl-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110966268
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 110975506
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111323542
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111284028

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111788996) is 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCC1CCN(CCOC)CC1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is PDHJTJBRNFCTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5OS/c1-22-21(23-16-18-7-11-25(12-8-18)13-14-27-2)24-17-19(20-6-5-15-28-20)26-9-3-4-10-26/h5-6,15,18-19H,3-4,7-14,16-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 407.63 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111788996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).