N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide

C24H40IN5 — CID 111993754

IUPACN-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCCCCC1)N1CCC(N2CCCC2)C1.I
InChIInChI=1S/C24H39N5.HI/c1-25-24(29-17-12-23(20-29)28-15-8-9-16-28)26-18-21-10-4-5-11-22(21)19-27-13-6-2-3-7-14-27;/h4-5,10-11,23H,2-3,6-9,12-20H2,1H3,(H,25,26);1H
InChIKeyFBRRTTJCFRYQAD-UHFFFAOYSA-N
MW525.52 g/mol
LogP3.93
Rot. Bonds5

About N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide

N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111993754) has the molecular formula C24H40IN5 and a molecular weight of 525.52 g/mol. Its IUPAC name is N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111993754
Molecular FormulaC24H40IN5
Molecular Weight525.52 g/mol
Exact Mass525.23
IUPAC NameN-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCCCCC1)N1CCC(N2CCCC2)C1.I
InChIInChI=1S/C24H39N5.HI/c1-25-24(29-17-12-23(20-29)28-15-8-9-16-28)26-18-21-10-4-5-11-22(21)19-27-13-6-2-3-7-14-27;/h4-5,10-11,23H,2-3,6-9,12-20H2,1H3,(H,25,26);1H
InChIKeyFBRRTTJCFRYQAD-UHFFFAOYSA-N
XLogP3.93
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
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

N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111996007
methyl 1-[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980104
N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143111
N-ethyl-3-morpholin-4-yl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111727609
N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726636
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157133
N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728170
ethyl 1-[N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993166
N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143060
N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143190
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863
N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143025

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111993754) is N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccccc1CN1CCCCCC1)N1CCC(N2CCCC2)C1.I.
What is the InChIKey of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is FBRRTTJCFRYQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5.HI/c1-25-24(29-17-12-23(20-29)28-15-8-9-16-28)26-18-21-10-4-5-11-22(21)19-27-13-6-2-3-7-14-27;/h4-5,10-11,23H,2-3,6-9,12-20H2,1H3,(H,25,26);1H.
What are the key properties of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 525.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111993754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).