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

C21H34N4O2 — CID 111830473

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(C)COC1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C21H34N4O2/c1-4-22-20(24-14-21(2)15-27-16-21)23-13-18(25-11-7-8-12-25)17-9-5-6-10-19(17)26-3/h5-6,9-10,18H,4,7-8,11-16H2,1-3H3,(H2,22,23,24)
InChIKeyDMGUXVYJZKWNDG-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.42
Rot. Bonds8

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

1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine (PubChem CID 111830473) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine
PubChem CID111830473
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(C)COC1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C21H34N4O2/c1-4-22-20(24-14-21(2)15-27-16-21)23-13-18(25-11-7-8-12-25)17-9-5-6-10-19(17)26-3/h5-6,9-10,18H,4,7-8,11-16H2,1-3H3,(H2,22,23,24)
InChIKeyDMGUXVYJZKWNDG-UHFFFAOYSA-N
XLogP2.42
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
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-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111020913
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260204
methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111322717
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111322773
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322396
N-tert-butyl-2-[[ethylamino-[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide
CID 111384195
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707915
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111322967
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111832841
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111775032
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322904
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111515865

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine (CID 111830473) is 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine is CCN/C(=N\CC1(C)COC1)NCC(c1ccccc1OC)N1CCCC1.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine?
The InChIKey is DMGUXVYJZKWNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-4-22-20(24-14-21(2)15-27-16-21)23-13-18(25-11-7-8-12-25)17-9-5-6-10-19(17)26-3/h5-6,9-10,18H,4,7-8,11-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine?
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine has a molecular weight of 374.53 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine is sourced from PubChem (CID 111830473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).