N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C18H33IN6 — CID 111743082

IUPACN'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCN1CCCC(C)C1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H32N6.HI/c1-15-5-4-8-23(12-15)10-7-20-18(19-2)24-9-6-16(14-24)17-11-21-22(3)13-17;/h11,13,15-16H,4-10,12,14H2,1-3H3,(H,19,20);1H
InChIKeyKCKJOLJQVBMWLB-UHFFFAOYSA-N
MW460.41 g/mol
LogP2.13
Rot. Bonds4

About N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743082) has the molecular formula C18H33IN6 and a molecular weight of 460.41 g/mol. Its IUPAC name is N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111743082
Molecular FormulaC18H33IN6
Molecular Weight460.41 g/mol
Exact Mass460.18
IUPAC NameN'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCN1CCCC(C)C1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H32N6.HI/c1-15-5-4-8-23(12-15)10-7-20-18(19-2)24-9-6-16(14-24)17-11-21-22(3)13-17;/h11,13,15-16H,4-10,12,14H2,1-3H3,(H,19,20);1H
InChIKeyKCKJOLJQVBMWLB-UHFFFAOYSA-N
XLogP2.13
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
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

N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741553
N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740495
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
N'-methyl-3-(1-methylpyrazol-4-yl)-N-nonylpyrrolidine-1-carboximidamide;hydroiodide
CID 111742988
N-hexyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740555
N-(2-cyclopentylethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119143744
N-(2-methoxyethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742275
N'-methyl-3-(1-methylpyrazol-4-yl)-N-pentylpyrrolidine-1-carboximidamide
CID 111743381
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741443
3-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111740931
N-cyclopropyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740907
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743400

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111743082) is N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCN1CCCC(C)C1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is KCKJOLJQVBMWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6.HI/c1-15-5-4-8-23(12-15)10-7-20-18(19-2)24-9-6-16(14-24)17-11-21-22(3)13-17;/h11,13,15-16H,4-10,12,14H2,1-3H3,(H,19,20);1H.
What are the key properties of N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 460.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).