2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide

C16H25IN4 — CID 111065625

IUPAC2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC2CCN(C3CC3)C2)cc1.I
InChIInChI=1S/C16H24N4.HI/c1-12-2-4-14(5-3-12)19-16(17)18-10-13-8-9-20(11-13)15-6-7-15;/h2-5,13,15H,6-11H2,1H3,(H3,17,18,19);1H
InChIKeyKXNZMZOCCBSFGG-UHFFFAOYSA-N
MW400.31 g/mol
LogP2.82
Rot. Bonds4

About 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111065625) has the molecular formula C16H25IN4 and a molecular weight of 400.31 g/mol. Its IUPAC name is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111065625
Molecular FormulaC16H25IN4
Molecular Weight400.31 g/mol
Exact Mass400.11
IUPAC Name2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC2CCN(C3CC3)C2)cc1.I
InChIInChI=1S/C16H24N4.HI/c1-12-2-4-14(5-3-12)19-16(17)18-10-13-8-9-20(11-13)15-6-7-15;/h2-5,13,15H,6-11H2,1H3,(H3,17,18,19);1H
InChIKeyKXNZMZOCCBSFGG-UHFFFAOYSA-N
XLogP2.82
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111065669
1-amino-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]guanidine
CID 64868822
2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-N-(4-methylphenyl)acetamide
CID 60975482
1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065327
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721224
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
1-(3,5-dimethylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065411
2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111808427
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 111065646
2-[(1-propylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111081784
1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111065398
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-ethoxypropyl)guanidine
CID 111065628

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111065625) is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CC2CCN(C3CC3)C2)cc1.I.
What is the InChIKey of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is KXNZMZOCCBSFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4.HI/c1-12-2-4-14(5-3-12)19-16(17)18-10-13-8-9-20(11-13)15-6-7-15;/h2-5,13,15H,6-11H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 400.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111065625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).