2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide

C19H34IN5 — CID 111923828

IUPAC2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)C(C)C)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C19H33N5.HI/c1-15(2)23(5)13-11-21-19(20-4)22-17-10-12-24(14-17)18-8-6-16(3)7-9-18;/h6-9,15,17H,10-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyXIOYMPDKBYSHAO-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.70
Rot. Bonds6

About 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide

2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111923828) has the molecular formula C19H34IN5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
PubChem CID111923828
Molecular FormulaC19H34IN5
Molecular Weight459.42 g/mol
Exact Mass459.19
IUPAC Name2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)C(C)C)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C19H33N5.HI/c1-15(2)23(5)13-11-21-19(20-4)22-17-10-12-24(14-17)18-8-6-16(3)7-9-18;/h6-9,15,17H,10-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyXIOYMPDKBYSHAO-UHFFFAOYSA-N
XLogP2.70
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111923252
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111923999
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909705
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111920718
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923842
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111924124
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111924110
tert-butyl N-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]carbamate
CID 111924081
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923834
N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111923984
N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111923262

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide (CID 111923828) is 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide is C/N=C(\NCCN(C)C(C)C)NC1CCN(c2ccc(C)cc2)C1.I.
What is the InChIKey of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is XIOYMPDKBYSHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5.HI/c1-15(2)23(5)13-11-21-19(20-4)22-17-10-12-24(14-17)18-8-6-16(3)7-9-18;/h6-9,15,17H,10-14H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111923828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).