N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H33IN4 — CID 111723512

IUPACN'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C20H32N4.HI/c1-21-20(22-12-5-6-13-23-14-7-8-15-23)24-16-11-19(17-24)18-9-3-2-4-10-18;/h2-4,9-10,19H,5-8,11-17H2,1H3,(H,21,22);1H
InChIKeyRMELFTQVJKSLRO-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.55
Rot. Bonds6

About N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111723512) has the molecular formula C20H33IN4 and a molecular weight of 456.42 g/mol. Its IUPAC name is N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111723512
Molecular FormulaC20H33IN4
Molecular Weight456.42 g/mol
Exact Mass456.17
IUPAC NameN'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C20H32N4.HI/c1-21-20(22-12-5-6-13-23-14-7-8-15-23)24-16-11-19(17-24)18-9-3-2-4-10-18;/h2-4,9-10,19H,5-8,11-17H2,1H3,(H,21,22);1H
InChIKeyRMELFTQVJKSLRO-UHFFFAOYSA-N
XLogP3.55
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724117
N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723520
N'-methyl-3-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111724300
methyl 6-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]hexanoate;hydroiodide
CID 111722696
N'-methyl-3-phenyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111723831
N-[4-(diethylamino)butyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723251
N-(3-ethoxypropyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723410
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723828
N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743356
tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111723154
N'-methyl-3-phenyl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111992856
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111723512) is N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCN1CCCC1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RMELFTQVJKSLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4.HI/c1-21-20(22-12-5-6-13-23-14-7-8-15-23)24-16-11-19(17-24)18-9-3-2-4-10-18;/h2-4,9-10,19H,5-8,11-17H2,1H3,(H,21,22);1H.
What are the key properties of N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 456.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111723512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).