1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C24H31IN4O2 — CID 111909156

IUPAC1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC#CCOc1cc(C/N=C(\NCC)NC2CCN(c3ccccc3)C2)ccc1OC.I
InChIInChI=1S/C24H30N4O2.HI/c1-4-15-30-23-16-19(11-12-22(23)29-3)17-26-24(25-5-2)27-20-13-14-28(18-20)21-9-7-6-8-10-21;/h1,6-12,16,20H,5,13-15,17-18H2,2-3H3,(H2,25,26,27);1H
InChIKeySCUCEMKWRKLVJR-UHFFFAOYSA-N
MW534.44 g/mol
LogP3.66
Rot. Bonds8

About 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111909156) has the molecular formula C24H31IN4O2 and a molecular weight of 534.44 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111909156
Molecular FormulaC24H31IN4O2
Molecular Weight534.44 g/mol
Exact Mass534.15
IUPAC Name1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC#CCOc1cc(C/N=C(\NCC)NC2CCN(c3ccccc3)C2)ccc1OC.I
InChIInChI=1S/C24H30N4O2.HI/c1-4-15-30-23-16-19(11-12-22(23)29-3)17-26-24(25-5-2)27-20-13-14-28(18-20)21-9-7-6-8-10-21;/h1,6-12,16,20H,5,13-15,17-18H2,2-3H3,(H2,25,26,27);1H
InChIKeySCUCEMKWRKLVJR-UHFFFAOYSA-N
XLogP3.66
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 53.66
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910661
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908834
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111910696
N-ethyl-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111909234
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111665101
1-ethyl-3-(1-phenylpyrrolidin-3-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111908881
1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111996058
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909198
1-ethyl-2-(2-methoxyethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910668
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910714
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909616

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111909156) is 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C#CCOc1cc(C/N=C(\NCC)NC2CCN(c3ccccc3)C2)ccc1OC.I.
What is the InChIKey of 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is SCUCEMKWRKLVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2.HI/c1-4-15-30-23-16-19(11-12-22(23)29-3)17-26-24(25-5-2)27-20-13-14-28(18-20)21-9-7-6-8-10-21;/h1,6-12,16,20H,5,13-15,17-18H2,2-3H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111909156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).