1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine

C17H32N4OS — CID 119162462

IUPAC1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCC1(O)CCSC1)NC1CCN(CC2CCCC2)C1
InChIInChI=1S/C17H32N4OS/c1-18-16(19-12-17(22)7-9-23-13-17)20-15-6-8-21(11-15)10-14-4-2-3-5-14/h14-15,22H,2-13H2,1H3,(H2,18,19,20)
InChIKeyUHUUDAWKYXZOOS-UHFFFAOYSA-N
MW340.54 g/mol
LogP1.28
Rot. Bonds5

About 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine

1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine (PubChem CID 119162462) has the molecular formula C17H32N4OS and a molecular weight of 340.54 g/mol. Its IUPAC name is 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine
PubChem CID119162462
Molecular FormulaC17H32N4OS
Molecular Weight340.54 g/mol
Exact Mass340.23
IUPAC Name1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCC1(O)CCSC1)NC1CCN(CC2CCCC2)C1
InChIInChI=1S/C17H32N4OS/c1-18-16(19-12-17(22)7-9-23-13-17)20-15-6-8-21(11-15)10-14-4-2-3-5-14/h14-15,22H,2-13H2,1H3,(H2,18,19,20)
InChIKeyUHUUDAWKYXZOOS-UHFFFAOYSA-N
XLogP1.28
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 51.28
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-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119162005
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119162414
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
CID 119157534
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 119149766
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119162139
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 119157533
1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 119152692
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162575
1-cyclobutyl-3-[1-(cyclopropylmethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 119153825
1-cyclohexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110957024
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111996464
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine
CID 119156149

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine (CID 119162462) is 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine is C/N=C(\NCC1(O)CCSC1)NC1CCN(CC2CCCC2)C1.
What is the InChIKey of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine?
The InChIKey is UHUUDAWKYXZOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4OS/c1-18-16(19-12-17(22)7-9-23-13-17)20-15-6-8-21(11-15)10-14-4-2-3-5-14/h14-15,22H,2-13H2,1H3,(H2,18,19,20).
What are the key properties of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine?
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine has a molecular weight of 340.54 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 119162462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).