1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine

C20H34N4OS — CID 111965701

IUPAC1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
SMILESCCN/C(=N\CC1(CO)CC1)NCC(c1cccs1)N1CCC(C)CC1
InChIInChI=1S/C20H34N4OS/c1-3-21-19(23-14-20(15-25)8-9-20)22-13-17(18-5-4-12-26-18)24-10-6-16(2)7-11-24/h4-5,12,16-17,25H,3,6-11,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyMHZLJUKXKCMTTM-UHFFFAOYSA-N
MW378.59 g/mol
LogP2.85
Rot. Bonds8

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

1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine (PubChem CID 111965701) has the molecular formula C20H34N4OS and a molecular weight of 378.59 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
PubChem CID111965701
Molecular FormulaC20H34N4OS
Molecular Weight378.59 g/mol
Exact Mass378.25
IUPAC Name1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
SMILESCCN/C(=N\CC1(CO)CC1)NCC(c1cccs1)N1CCC(C)CC1
InChIInChI=1S/C20H34N4OS/c1-3-21-19(23-14-20(15-25)8-9-20)22-13-17(18-5-4-12-26-18)24-10-6-16(2)7-11-24/h4-5,12,16-17,25H,3,6-11,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyMHZLJUKXKCMTTM-UHFFFAOYSA-N
XLogP2.85
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 52.85
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

1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111838174
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111323182
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323593
1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111323230
N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
CID 111323291
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323577
1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111784957
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111837598
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125886
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111827027
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111965734
1-ethyl-2-(2-methylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012141

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine (CID 111965701) is 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine is CCN/C(=N\CC1(CO)CC1)NCC(c1cccs1)N1CCC(C)CC1.
What is the InChIKey of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine?
The InChIKey is MHZLJUKXKCMTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS/c1-3-21-19(23-14-20(15-25)8-9-20)22-13-17(18-5-4-12-26-18)24-10-6-16(2)7-11-24/h4-5,12,16-17,25H,3,6-11,13-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine?
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine has a molecular weight of 378.59 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine is sourced from PubChem (CID 111965701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).