tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C20H39IN4O3 — CID 111393178

IUPACtert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C20H38N4O3.HI/c1-20(2,3)27-19(25)24-11-8-16(9-12-24)14-23-18(21-4)22-10-5-13-26-15-17-6-7-17;/h16-17H,5-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyOEQSEHTZOBKFLK-UHFFFAOYSA-N
MW510.46 g/mol
LogP3.23
Rot. Bonds8

About tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111393178) has the molecular formula C20H39IN4O3 and a molecular weight of 510.46 g/mol. Its IUPAC name is tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111393178
Molecular FormulaC20H39IN4O3
Molecular Weight510.46 g/mol
Exact Mass510.21
IUPAC Nametert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C20H38N4O3.HI/c1-20(2,3)27-19(25)24-11-8-16(9-12-24)14-23-18(21-4)22-10-5-13-26-15-17-6-7-17;/h16-17H,5-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyOEQSEHTZOBKFLK-UHFFFAOYSA-N
XLogP3.23
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111406981
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111391813
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111392950
tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111629314
tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110927242
tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111417184
tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111198792
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111392645
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386
tert-butyl 3-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111887554
tert-butyl 4-[3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111402312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111393178) is tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(\NCCCOCC1CC1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is OEQSEHTZOBKFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O3.HI/c1-20(2,3)27-19(25)24-11-8-16(9-12-24)14-23-18(21-4)22-10-5-13-26-15-17-6-7-17;/h16-17H,5-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 510.46 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111393178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).