tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C20H34IN5O2 — CID 111064481

IUPACtert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCN(C)Cc1cccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1.I
InChIInChI=1S/C20H33N5O2.HI/c1-20(2,3)27-19(26)25-11-9-24(10-12-25)18(21)22-14-16-7-6-8-17(13-16)15-23(4)5;/h6-8,13H,9-12,14-15H2,1-5H3,(H2,21,22);1H
InChIKeyCPJFCWLWWQUZSR-UHFFFAOYSA-N
MW503.43 g/mol
LogP2.73
Rot. Bonds4

About tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111064481) has the molecular formula C20H34IN5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111064481
Molecular FormulaC20H34IN5O2
Molecular Weight503.43 g/mol
Exact Mass503.18
IUPAC Nametert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCN(C)Cc1cccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1.I
InChIInChI=1S/C20H33N5O2.HI/c1-20(2,3)27-19(26)25-11-9-24(10-12-25)18(21)22-14-16-7-6-8-17(13-16)15-23(4)5;/h6-8,13H,9-12,14-15H2,1-5H3,(H2,21,22);1H
InChIKeyCPJFCWLWWQUZSR-UHFFFAOYSA-N
XLogP2.73
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111058670
tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111078745
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025233
tert-butyl 4-[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 109394785
tert-butyl 4-[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089933
tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111028205

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111064481) is tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CN(C)Cc1cccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1.I.
What is the InChIKey of tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is CPJFCWLWWQUZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.HI/c1-20(2,3)27-19(26)25-11-9-24(10-12-25)18(21)22-14-16-7-6-8-17(13-16)15-23(4)5;/h6-8,13H,9-12,14-15H2,1-5H3,(H2,21,22);1H.
What are the key properties of tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111064481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).