N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide

C21H30IN5O2 — CID 120913547

IUPACN'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide
SMILESCC1(C2CC2)NC(=O)N(c2ccc(C/N=C(\N)N3CCCCCC3)cc2)C1=O.I
InChIInChI=1S/C21H29N5O2.HI/c1-21(16-8-9-16)18(27)26(20(28)24-21)17-10-6-15(7-11-17)14-23-19(22)25-12-4-2-3-5-13-25;/h6-7,10-11,16H,2-5,8-9,12-14H2,1H3,(H2,22,23)(H,24,28);1H
InChIKeyCBQWEVZKWKLQAK-UHFFFAOYSA-N
MW511.41 g/mol
LogP3.22
Rot. Bonds4

About N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide

N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide (PubChem CID 120913547) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide
PubChem CID120913547
Molecular FormulaC21H30IN5O2
Molecular Weight511.41 g/mol
Exact Mass511.14
IUPAC NameN'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide
SMILESCC1(C2CC2)NC(=O)N(c2ccc(C/N=C(\N)N3CCCCCC3)cc2)C1=O.I
InChIInChI=1S/C21H29N5O2.HI/c1-21(16-8-9-16)18(27)26(20(28)24-21)17-10-6-15(7-11-17)14-23-19(22)25-12-4-2-3-5-13-25;/h6-7,10-11,16H,2-5,8-9,12-14H2,1H3,(H2,22,23)(H,24,28);1H
InChIKeyCBQWEVZKWKLQAK-UHFFFAOYSA-N
XLogP3.22
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 120913558
2-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 120913541
N'-[[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 120913380
1-tert-butyl-2-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]guanidine
CID 120913562
(5R)-3-[4-(aminomethyl)phenyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 124585523
N'-[(4-methylphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026011
N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110029125
4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide
CID 111048452
N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111052563
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816739
N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111068448
N'-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111080490

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide (CID 120913547) is N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide is CC1(C2CC2)NC(=O)N(c2ccc(C/N=C(\N)N3CCCCCC3)cc2)C1=O.I.
What is the InChIKey of N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide?
The InChIKey is CBQWEVZKWKLQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c1-21(16-8-9-16)18(27)26(20(28)24-21)17-10-6-15(7-11-17)14-23-19(22)25-12-4-2-3-5-13-25;/h6-7,10-11,16H,2-5,8-9,12-14H2,1H3,(H2,22,23)(H,24,28);1H.
What are the key properties of N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide?
N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]azepane-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120913547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).