N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide

C16H33IN4 — CID 75495275

IUPACN'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide
SMILESCC(C)CN1CCC(C/N=C(\N)N2CCCCCC2)C1.I
InChIInChI=1S/C16H32N4.HI/c1-14(2)12-19-10-7-15(13-19)11-18-16(17)20-8-5-3-4-6-9-20;/h14-15H,3-13H2,1-2H3,(H2,17,18);1H
InChIKeyUBAUJCVIASHSKA-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.77
Rot. Bonds4

About N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide

N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide (PubChem CID 75495275) has the molecular formula C16H33IN4 and a molecular weight of 408.37 g/mol. Its IUPAC name is N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide
PubChem CID75495275
Molecular FormulaC16H33IN4
Molecular Weight408.37 g/mol
Exact Mass408.17
IUPAC NameN'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide
SMILESCC(C)CN1CCC(C/N=C(\N)N2CCCCCC2)C1.I
InChIInChI=1S/C16H32N4.HI/c1-14(2)12-19-10-7-15(13-19)11-18-16(17)20-8-5-3-4-6-9-20;/h14-15H,3-13H2,1-2H3,(H2,17,18);1H
InChIKeyUBAUJCVIASHSKA-UHFFFAOYSA-N
XLogP2.77
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[[amino(azepan-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032291
3-methyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperidine-1-carboximidamide
CID 111032592
tert-butyl 3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032358
2-[4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 111859823
2-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 119161153
N'-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]azepane-1-carboximidamide;hydroiodide
CID 86779293
N'-[(2-propan-2-yloxan-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111800079
N'-[(1-cyclopropylpiperidin-4-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 120581654
N'-[(1-methyl-2-oxopiperidin-4-yl)methyl]azepane-1-carboximidamide
CID 122125931
N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 75534650
2-[1-(2-methylpropyl)pyrrolidin-3-yl]ethanol
CID 83981105
N'-(cyclopentylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 119118574

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide (CID 75495275) is N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide is CC(C)CN1CCC(C/N=C(\N)N2CCCCCC2)C1.I.
What is the InChIKey of N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide?
The InChIKey is UBAUJCVIASHSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4.HI/c1-14(2)12-19-10-7-15(13-19)11-18-16(17)20-8-5-3-4-6-9-20;/h14-15H,3-13H2,1-2H3,(H2,17,18);1H.
What are the key properties of N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide?
N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide has a molecular weight of 408.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]azepane-1-carboximidamide;hydroiodide is sourced from PubChem (CID 75495275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).