1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

C18H30ClIN4 — CID 111107690

IUPAC1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC1CCN(Cc2ccccc2Cl)CC1.I
InChIInChI=1S/C18H29ClN4.HI/c1-3-14(2)22-18(20)21-12-15-8-10-23(11-9-15)13-16-6-4-5-7-17(16)19;/h4-7,14-15H,3,8-13H2,1-2H3,(H3,20,21,22);1H
InChIKeyZCWOPTRKPZIQLJ-UHFFFAOYSA-N
MW464.82 g/mol
LogP3.87
Rot. Bonds6

About 1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111107690) has the molecular formula C18H30ClIN4 and a molecular weight of 464.82 g/mol. Its IUPAC name is 1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111107690
Molecular FormulaC18H30ClIN4
Molecular Weight464.82 g/mol
Exact Mass464.12
IUPAC Name1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC1CCN(Cc2ccccc2Cl)CC1.I
InChIInChI=1S/C18H29ClN4.HI/c1-3-14(2)22-18(20)21-12-15-8-10-23(11-9-15)13-16-6-4-5-7-17(16)19;/h4-7,14-15H,3,8-13H2,1-2H3,(H3,20,21,22);1H
InChIKeyZCWOPTRKPZIQLJ-UHFFFAOYSA-N
XLogP3.87
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.82
LogP ≤ 53.87
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-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111805753
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111805773
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111789499
1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 110920367
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111805788
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111548548
1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine
CID 95143617
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111548056
N-butan-2-yl-1-[(2-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 46949906
N-[(2R)-butan-2-yl]-1-[(2-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 795617
1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
1-[(2-chlorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 28630305

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111107690) is 1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/CC1CCN(Cc2ccccc2Cl)CC1.I.
What is the InChIKey of 1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is ZCWOPTRKPZIQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4.HI/c1-3-14(2)22-18(20)21-12-15-8-10-23(11-9-15)13-16-6-4-5-7-17(16)19;/h4-7,14-15H,3,8-13H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 464.82 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111107690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).