2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C20H31IN6 — CID 111326893

IUPAC2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cnn(C)c1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C20H30N6.HI/c1-21-20(22-11-10-17-14-24-25(2)16-17)23-15-19(26-12-6-7-13-26)18-8-4-3-5-9-18;/h3-5,8-9,14,16,19H,6-7,10-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyPTMDQMPBRJKGGN-UHFFFAOYSA-N
MW482.41 g/mol
LogP2.58
Rot. Bonds7

About 2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111326893) has the molecular formula C20H31IN6 and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111326893
Molecular FormulaC20H31IN6
Molecular Weight482.41 g/mol
Exact Mass482.17
IUPAC Name2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cnn(C)c1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C20H30N6.HI/c1-21-20(22-11-10-17-14-24-25(2)16-17)23-15-19(26-12-6-7-13-26)18-8-4-3-5-9-18;/h3-5,8-9,14,16,19H,6-7,10-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyPTMDQMPBRJKGGN-UHFFFAOYSA-N
XLogP2.58
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 52.58
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-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111292209
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111309104
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111309113
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135104
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111309114
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111323135
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111326488
N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 74231388
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284859
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111310061
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029813
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111346715

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111326893) is 2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cnn(C)c1)NCC(c1ccccc1)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is PTMDQMPBRJKGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6.HI/c1-21-20(22-11-10-17-14-24-25(2)16-17)23-15-19(26-12-6-7-13-26)18-8-4-3-5-9-18;/h3-5,8-9,14,16,19H,6-7,10-13,15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111326893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).