1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine

C21H30N4OS — CID 109419716

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)CCCN2C)NCC(C)(O)c1cccs1
InChIInChI=1S/C21H30N4OS/c1-4-22-20(24-15-21(2,26)19-8-6-12-27-19)23-14-16-9-10-18-17(13-16)7-5-11-25(18)3/h6,8-10,12-13,26H,4-5,7,11,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyZQKCNBDPPLOSKZ-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.09
Rot. Bonds6

About 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine (PubChem CID 109419716) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
PubChem CID109419716
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)CCCN2C)NCC(C)(O)c1cccs1
InChIInChI=1S/C21H30N4OS/c1-4-22-20(24-15-21(2,26)19-8-6-12-27-19)23-14-16-9-10-18-17(13-16)7-5-11-25(18)3/h6,8-10,12-13,26H,4-5,7,11,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyZQKCNBDPPLOSKZ-UHFFFAOYSA-N
XLogP3.09
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.09
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-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 109420340
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419293
1-ethyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-methylpropyl)guanidine
CID 111180753
1-ethyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-prop-2-ynylguanidine
CID 111850252
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419752
1-ethyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-propan-2-ylguanidine
CID 111126917
1-ethyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283494
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109420165
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419375
N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109420345
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419607

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine (CID 109419716) is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine is CCN/C(=N\Cc1ccc2c(c1)CCCN2C)NCC(C)(O)c1cccs1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
The InChIKey is ZQKCNBDPPLOSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-4-22-20(24-15-21(2,26)19-8-6-12-27-19)23-14-16-9-10-18-17(13-16)7-5-11-25(18)3/h6,8-10,12-13,26H,4-5,7,11,14-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine has a molecular weight of 386.57 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine is sourced from PubChem (CID 109419716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).