1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C18H33IN6 — CID 111318427

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(N(C)C)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H32N6.HI/c1-14(2)24-10-7-16(8-11-24)22-18(19-3)21-13-15-6-9-20-17(12-15)23(4)5;/h6,9,12,14,16H,7-8,10-11,13H2,1-5H3,(H2,19,21,22);1H
InChIKeyXMSROZQVJNFJLN-UHFFFAOYSA-N
MW460.41 g/mol
LogP2.30
Rot. Bonds5

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318427) has the molecular formula C18H33IN6 and a molecular weight of 460.41 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111318427
Molecular FormulaC18H33IN6
Molecular Weight460.41 g/mol
Exact Mass460.18
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(N(C)C)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H32N6.HI/c1-14(2)24-10-7-16(8-11-24)22-18(19-3)21-13-15-6-9-20-17(12-15)23(4)5;/h6,9,12,14,16H,7-8,10-11,13H2,1-5H3,(H2,19,21,22);1H
InChIKeyXMSROZQVJNFJLN-UHFFFAOYSA-N
XLogP2.30
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317315
tert-butyl 3-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466665
2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318207
2-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111765564
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
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111173773
1-cyclohexyl-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110959200
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318156
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244873
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111515364
2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111789442

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318427) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCc1ccnc(N(C)C)c1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is XMSROZQVJNFJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6.HI/c1-14(2)24-10-7-16(8-11-24)22-18(19-3)21-13-15-6-9-20-17(12-15)23(4)5;/h6,9,12,14,16H,7-8,10-11,13H2,1-5H3,(H2,19,21,22);1H.
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 460.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).