2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine

C19H27N5S — CID 111812648

IUPAC2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCc1csc(N2CCCC2)n1
InChIInChI=1S/C19H27N5S/c1-23(2)18(21-14-16-8-4-3-5-9-16)20-11-10-17-15-25-19(22-17)24-12-6-7-13-24/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,20,21)
InChIKeyMCNFUQPSPYNSJN-UHFFFAOYSA-N
MW357.53 g/mol
LogP2.99
Rot. Bonds6

About 2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine

2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111812648) has the molecular formula C19H27N5S and a molecular weight of 357.53 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111812648
Molecular FormulaC19H27N5S
Molecular Weight357.53 g/mol
Exact Mass357.20
IUPAC Name2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCc1csc(N2CCCC2)n1
InChIInChI=1S/C19H27N5S/c1-23(2)18(21-14-16-8-4-3-5-9-16)20-11-10-17-15-25-19(22-17)24-12-6-7-13-24/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,20,21)
InChIKeyMCNFUQPSPYNSJN-UHFFFAOYSA-N
XLogP2.99
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111812648) is 2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine is CN(C)/C(=N\Cc1ccccc1)NCCc1csc(N2CCCC2)n1.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is MCNFUQPSPYNSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S/c1-23(2)18(21-14-16-8-4-3-5-9-16)20-11-10-17-15-25-19(22-17)24-12-6-7-13-24/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,20,21).
What are the key properties of 2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 357.53 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111812648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).