N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H33IN6O — CID 111743400

IUPACN'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H32N6O.HI/c1-19-18(20-6-3-4-7-23-9-11-25-12-10-23)24-8-5-16(15-24)17-13-21-22(2)14-17;/h13-14,16H,3-12,15H2,1-2H3,(H,19,20);1H
InChIKeyYXIHOPDDBOWXPN-UHFFFAOYSA-N
MW476.41 g/mol
LogP1.52
Rot. Bonds6

About N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743400) has the molecular formula C18H33IN6O and a molecular weight of 476.41 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111743400
Molecular FormulaC18H33IN6O
Molecular Weight476.41 g/mol
Exact Mass476.18
IUPAC NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C18H32N6O.HI/c1-19-18(20-6-3-4-7-23-9-11-25-12-10-23)24-8-5-16(15-24)17-13-21-22(2)14-17;/h13-14,16H,3-12,15H2,1-2H3,(H,19,20);1H
InChIKeyYXIHOPDDBOWXPN-UHFFFAOYSA-N
XLogP1.52
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740495
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'-methyl-3-(1-methylpyrazol-4-yl)-N-pentylpyrrolidine-1-carboximidamide
CID 111743381
N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743356
N,N-dimethyl-2-[[[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide
CID 111741763
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-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743374
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-N-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743082
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742709

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111743400) is N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCN1CCOCC1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YXIHOPDDBOWXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O.HI/c1-19-18(20-6-3-4-7-23-9-11-25-12-10-23)24-8-5-16(15-24)17-13-21-22(2)14-17;/h13-14,16H,3-12,15H2,1-2H3,(H,19,20);1H.
What are the key properties of N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 476.41 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).