1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C24H42IN5 — CID 111317315

IUPAC1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N(C)C2CCCCC2)cc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C24H41N5.HI/c1-19(2)29-16-14-21(15-17-29)27-24(25-3)26-18-20-10-12-23(13-11-20)28(4)22-8-6-5-7-9-22;/h10-13,19,21-22H,5-9,14-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyVYNAVISIINYQBV-UHFFFAOYSA-N
MW527.54 g/mol
LogP4.61
Rot. Bonds6

About 1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111317315) has the molecular formula C24H42IN5 and a molecular weight of 527.54 g/mol. Its IUPAC name is 1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111317315
Molecular FormulaC24H42IN5
Molecular Weight527.54 g/mol
Exact Mass527.25
IUPAC Name1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N(C)C2CCCCC2)cc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C24H41N5.HI/c1-19(2)29-16-14-21(15-17-29)27-24(25-3)26-18-20-10-12-23(13-11-20)28(4)22-8-6-5-7-9-22;/h10-13,19,21-22H,5-9,14-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyVYNAVISIINYQBV-UHFFFAOYSA-N
XLogP4.61
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 54.61
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

1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2,3-dimethylguanidine
CID 110920438
2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318699
N-methyl-4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111316247
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318580
2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111789442
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318045
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318427
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111755326
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111755327
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318410
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111795682

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111317315) is 1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCc1ccc(N(C)C2CCCCC2)cc1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is VYNAVISIINYQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5.HI/c1-19(2)29-16-14-21(15-17-29)27-24(25-3)26-18-20-10-12-23(13-11-20)28(4)22-8-6-5-7-9-22;/h10-13,19,21-22H,5-9,14-18H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 527.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111317315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).