1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

C17H35IN4 — CID 111868269

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(C(C)C)N1CCC(C)CC1.I
InChIInChI=1S/C17H34N4.HI/c1-13(2)16(21-9-7-14(3)8-10-21)12-20-17(18-4)19-11-15-5-6-15;/h13-16H,5-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyRFPYTOIKOVDSKN-UHFFFAOYSA-N
MW422.40 g/mol
LogP2.94
Rot. Bonds6

About 1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111868269) has the molecular formula C17H35IN4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111868269
Molecular FormulaC17H35IN4
Molecular Weight422.40 g/mol
Exact Mass422.19
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(C(C)C)N1CCC(C)CC1.I
InChIInChI=1S/C17H34N4.HI/c1-13(2)16(21-9-7-14(3)8-10-21)12-20-17(18-4)19-11-15-5-6-15;/h13-16H,5-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyRFPYTOIKOVDSKN-UHFFFAOYSA-N
XLogP2.94
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.94
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

1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111868554
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111868560
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine
CID 111225783
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626720
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111055071
1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide
CID 111867315
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323223
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111393154
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111393155
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980610
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613349
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111698503

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 111868269) is 1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is C/N=C(\NCC1CC1)NCC(C(C)C)N1CCC(C)CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is RFPYTOIKOVDSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4.HI/c1-13(2)16(21-9-7-14(3)8-10-21)12-20-17(18-4)19-11-15-5-6-15;/h13-16H,5-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 422.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111868269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).