2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine

C20H35N5S — CID 111323542

IUPAC2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN1C)NCC(c1cccs1)N1CCC(C)CC1
InChIInChI=1S/C20H35N5S/c1-16-8-11-25(12-9-16)18(19-7-5-13-26-19)15-23-20(21-2)22-14-17-6-4-10-24(17)3/h5,7,13,16-18H,4,6,8-12,14-15H2,1-3H3,(H2,21,22,23)
InChIKeyPTWTWOXRHMHBJN-UHFFFAOYSA-N
MW377.60 g/mol
LogP2.78
Rot. Bonds6

About 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine

2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111323542) has the molecular formula C20H35N5S and a molecular weight of 377.60 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111323542
Molecular FormulaC20H35N5S
Molecular Weight377.60 g/mol
Exact Mass377.26
IUPAC Name2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN1C)NCC(c1cccs1)N1CCC(C)CC1
InChIInChI=1S/C20H35N5S/c1-16-8-11-25(12-9-16)18(19-7-5-13-26-19)15-23-20(21-2)22-14-17-6-4-10-24(17)3/h5,7,13,16-18H,4,6,8-12,14-15H2,1-3H3,(H2,21,22,23)
InChIKeyPTWTWOXRHMHBJN-UHFFFAOYSA-N
XLogP2.78
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 52.78
H-Bond Donors ≤ 52
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

1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323223
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111827029
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125886
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257937
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-prop-2-ynylguanidine
CID 111323372
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760059
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 110975506
2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111323370
2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760063
N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111323475
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111029089
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350447

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine (CID 111323542) is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine is C/N=C(\NCC1CCCN1C)NCC(c1cccs1)N1CCC(C)CC1.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is PTWTWOXRHMHBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5S/c1-16-8-11-25(12-9-16)18(19-7-5-13-26-19)15-23-20(21-2)22-14-17-6-4-10-24(17)3/h5,7,13,16-18H,4,6,8-12,14-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 377.60 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111323542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).