1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C24H42IN5O — CID 111292154

IUPAC1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCN(C(C)C)C1)NCC(c1ccc(OC)cc1)N1CCCC1.I
InChIInChI=1S/C24H41N5O.HI/c1-19(2)29-15-7-8-20(18-29)16-26-24(25-3)27-17-23(28-13-5-6-14-28)21-9-11-22(30-4)12-10-21;/h9-12,19-20,23H,5-8,13-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyBDJYBJYCCACWPF-UHFFFAOYSA-N
MW543.54 g/mol
LogP3.74
Rot. Bonds8

About 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111292154) has the molecular formula C24H42IN5O and a molecular weight of 543.54 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111292154
Molecular FormulaC24H42IN5O
Molecular Weight543.54 g/mol
Exact Mass543.24
IUPAC Name1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCN(C(C)C)C1)NCC(c1ccc(OC)cc1)N1CCCC1.I
InChIInChI=1S/C24H41N5O.HI/c1-19(2)29-15-7-8-20(18-29)16-26-24(25-3)27-17-23(28-13-5-6-14-28)21-9-11-22(30-4)12-10-21;/h9-12,19-20,23H,5-8,13-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyBDJYBJYCCACWPF-UHFFFAOYSA-N
XLogP3.74
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 53.74
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'}

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Related Compounds

1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111347407
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765251
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111789406
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111830185
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111007430
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111678697
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111292228
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111309089
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109409727
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111292031
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111710093
N-[2-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111308827

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111292154) is 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCCN(C(C)C)C1)NCC(c1ccc(OC)cc1)N1CCCC1.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is BDJYBJYCCACWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O.HI/c1-19(2)29-15-7-8-20(18-29)16-26-24(25-3)27-17-23(28-13-5-6-14-28)21-9-11-22(30-4)12-10-21;/h9-12,19-20,23H,5-8,13-18H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 543.54 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111292154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).