1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C23H35N5OS — CID 111012357

IUPAC1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCC(c1cccc(OC)c1)N(C)C)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C23H35N5OS/c1-24-23(25-16-20(27(2)3)18-9-7-10-19(15-18)29-4)26-17-21(22-11-8-14-30-22)28-12-5-6-13-28/h7-11,14-15,20-21H,5-6,12-13,16-17H2,1-4H3,(H2,24,25,26)
InChIKeyIDWZHJJHNGKUFH-UHFFFAOYSA-N
MW429.63 g/mol
LogP3.36
Rot. Bonds9

About 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111012357) has the molecular formula C23H35N5OS and a molecular weight of 429.63 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111012357
Molecular FormulaC23H35N5OS
Molecular Weight429.63 g/mol
Exact Mass429.26
IUPAC Name1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCC(c1cccc(OC)c1)N(C)C)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C23H35N5OS/c1-24-23(25-16-20(27(2)3)18-9-7-10-19(15-18)29-4)26-17-21(22-11-8-14-30-22)28-12-5-6-13-28/h7-11,14-15,20-21H,5-6,12-13,16-17H2,1-4H3,(H2,24,25,26)
InChIKeyIDWZHJJHNGKUFH-UHFFFAOYSA-N
XLogP3.36
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179730
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111346962
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111012757
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346689
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674283
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111780072
1-(2-methoxy-2-phenylethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111347015
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346800
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111347010
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111347186
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111502277
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111347242

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111012357) is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCC(c1cccc(OC)c1)N(C)C)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is IDWZHJJHNGKUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5OS/c1-24-23(25-16-20(27(2)3)18-9-7-10-19(15-18)29-4)26-17-21(22-11-8-14-30-22)28-12-5-6-13-28/h7-11,14-15,20-21H,5-6,12-13,16-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 429.63 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111012357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).