1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide

C19H31IN4O — CID 110030646

IUPAC1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide
SMILESCOc1ccc(CN2CCC(C/N=C(\N)N(C)C3CC3)CC2)cc1.I
InChIInChI=1S/C19H30N4O.HI/c1-22(17-5-6-17)19(20)21-13-15-9-11-23(12-10-15)14-16-3-7-18(24-2)8-4-16;/h3-4,7-8,15,17H,5-6,9-14H2,1-2H3,(H2,20,21);1H
InChIKeyFBSFHQBQLCTNCO-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.93
Rot. Bonds6

About 1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide

1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide (PubChem CID 110030646) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide
PubChem CID110030646
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide
SMILESCOc1ccc(CN2CCC(C/N=C(\N)N(C)C3CC3)CC2)cc1.I
InChIInChI=1S/C19H30N4O.HI/c1-22(17-5-6-17)19(20)21-13-15-9-11-23(12-10-15)14-16-3-7-18(24-2)8-4-16;/h3-4,7-8,15,17H,5-6,9-14H2,1-2H3,(H2,20,21);1H
InChIKeyFBSFHQBQLCTNCO-UHFFFAOYSA-N
XLogP2.93
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 110029396
1-cyclopropyl-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110029615
1-cyclohexyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084505
1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084512
1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084546
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111599669
1-cyclopropyl-2-[(6-methoxynaphthalen-2-yl)methyl]-1-methylguanidine;hydroiodide
CID 110029683
1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084519
1-tert-butyl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 110964870
tert-butyl 4-[N'-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111084559
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 23381464
1-cyclopropyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1-methylguanidine;hydroiodide
CID 110029609

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide (CID 110030646) is 1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide is COc1ccc(CN2CCC(C/N=C(\N)N(C)C3CC3)CC2)cc1.I.
What is the InChIKey of 1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide?
The InChIKey is FBSFHQBQLCTNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-22(17-5-6-17)19(20)21-13-15-9-11-23(12-10-15)14-16-3-7-18(24-2)8-4-16;/h3-4,7-8,15,17H,5-6,9-14H2,1-2H3,(H2,20,21);1H.
What are the key properties of 1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide?
1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110030646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).