tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C21H42IN5O2 — CID 111316865

IUPACtert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC1CCN(C(=O)OC(C)(C)C)CC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H41N5O2.HI/c1-16(2)25-13-9-18(10-14-25)24-19(22-6)23-15-17-7-11-26(12-8-17)20(27)28-21(3,4)5;/h16-18H,7-15H2,1-6H3,(H2,22,23,24);1H
InChIKeyCLYAXXMOELUTKC-UHFFFAOYSA-N
MW523.50 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111316865) has the molecular formula C21H42IN5O2 and a molecular weight of 523.50 g/mol. Its IUPAC name is tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111316865
Molecular FormulaC21H42IN5O2
Molecular Weight523.50 g/mol
Exact Mass523.24
IUPAC Nametert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC1CCN(C(=O)OC(C)(C)C)CC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H41N5O2.HI/c1-16(2)25-13-9-18(10-14-25)24-19(22-6)23-15-17-7-11-26(12-8-17)20(27)28-21(3,4)5;/h16-18H,7-15H2,1-6H3,(H2,22,23,24);1H
InChIKeyCLYAXXMOELUTKC-UHFFFAOYSA-N
XLogP3.29
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
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 3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 110029350
tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110927242
tert-butyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109438378
tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
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tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104530945
ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
tert-butyl 3-[[[N'-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109466127
tert-butyl 3-[[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111316757
tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466233
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317878
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111318584
tert-butyl N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate
CID 20801241

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111316865) is tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(\NCC1CCN(C(=O)OC(C)(C)C)CC1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is CLYAXXMOELUTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O2.HI/c1-16(2)25-13-9-18(10-14-25)24-19(22-6)23-15-17-7-11-26(12-8-17)20(27)28-21(3,4)5;/h16-18H,7-15H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 523.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111316865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).