tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C24H40IN5O3 — CID 111812835

IUPACtert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(NC1(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CCOCC1)c1ccccc1.I
InChIInChI=1S/C24H39N5O3.HI/c1-19(20-8-6-5-7-9-20)27-24(10-16-31-17-11-24)18-26-21(25)28-12-14-29(15-13-28)22(30)32-23(2,3)4;/h5-9,19,27H,10-18H2,1-4H3,(H2,25,26);1H
InChIKeyXRGNXUKJEMRMKW-UHFFFAOYSA-N
MW573.52 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111812835) has the molecular formula C24H40IN5O3 and a molecular weight of 573.52 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111812835
Molecular FormulaC24H40IN5O3
Molecular Weight573.52 g/mol
Exact Mass573.22
IUPAC Nametert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(NC1(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CCOCC1)c1ccccc1.I
InChIInChI=1S/C24H39N5O3.HI/c1-19(20-8-6-5-7-9-20)27-24(10-16-31-17-11-24)18-26-21(25)28-12-14-29(15-13-28)22(30)32-23(2,3)4;/h5-9,19,27H,10-18H2,1-4H3,(H2,25,26);1H
InChIKeyXRGNXUKJEMRMKW-UHFFFAOYSA-N
XLogP3.37
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812822
tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate
CID 75454851
tert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111805246
tert-butyl 4-[N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111029795
1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111812851
4-(aminomethyl)-N-[(1S)-1-phenylethyl]oxan-4-amine
CID 95241594
tert-butyl 4-[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801073
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111824567
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110028875
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111812835) is tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(NC1(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CCOCC1)c1ccccc1.I.
What is the InChIKey of tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is XRGNXUKJEMRMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3.HI/c1-19(20-8-6-5-7-9-20)27-24(10-16-31-17-11-24)18-26-21(25)28-12-14-29(15-13-28)22(30)32-23(2,3)4;/h5-9,19,27H,10-18H2,1-4H3,(H2,25,26);1H.
What are the key properties of tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 573.52 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111812835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).