1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

C18H36IN5 — CID 111998846

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C18H35N5.HI/c1-19-17(20-14-16-6-7-16)21-15-18(8-12-22(2)13-9-18)23-10-4-3-5-11-23;/h16H,3-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyJIGQSPQABXXVMP-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.13
Rot. Bonds5

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

1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111998846) has the molecular formula C18H36IN5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111998846
Molecular FormulaC18H36IN5
Molecular Weight449.43 g/mol
Exact Mass449.20
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C18H35N5.HI/c1-19-17(20-14-16-6-7-16)21-15-18(8-12-22(2)13-9-18)23-10-4-3-5-11-23;/h16H,3-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyJIGQSPQABXXVMP-UHFFFAOYSA-N
XLogP2.13
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
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

1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111465417
1-cyclopentyl-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111495844
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(oxan-4-yl)guanidine;hydroiodide
CID 119152536
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497931
methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111992948
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111497938
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111830120
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497947
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111497648
1-(3-ethylcyclohexyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111995977
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111497839

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111998846) is 1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CC1)NCC1(N2CCCCC2)CCN(C)CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is JIGQSPQABXXVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5.HI/c1-19-17(20-14-16-6-7-16)21-15-18(8-12-22(2)13-9-18)23-10-4-3-5-11-23;/h16H,3-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 449.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111998846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).