tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C19H40IN5O2 — CID 111321005

IUPACtert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H39N5O2.HI/c1-7-20-16(21-11-12-22-17(25)26-18(2,3)4)23-15-19(5,6)24-13-9-8-10-14-24;/h7-15H2,1-6H3,(H,22,25)(H2,20,21,23);1H
InChIKeyNDWSNGAFGPTLQR-UHFFFAOYSA-N
MW497.47 g/mol
LogP2.95
Rot. Bonds7

About tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111321005) has the molecular formula C19H40IN5O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111321005
Molecular FormulaC19H40IN5O2
Molecular Weight497.47 g/mol
Exact Mass497.22
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H39N5O2.HI/c1-7-20-16(21-11-12-22-17(25)26-18(2,3)4)23-15-19(5,6)24-13-9-8-10-14-24;/h7-15H2,1-6H3,(H,22,25)(H2,20,21,23);1H
InChIKeyNDWSNGAFGPTLQR-UHFFFAOYSA-N
XLogP2.95
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 52.95
H-Bond Donors ≤ 53
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

1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111321120
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-prop-2-ynylguanidine
CID 111321466
tert-butyl N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111884531
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320386
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515576
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111606095
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125239
tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111884343
tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884002
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111179212
tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999128
tert-butyl N-[2-[[N'-(2-acetamidoethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884006

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111321005) is tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CC(C)(C)N1CCCCC1)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is NDWSNGAFGPTLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O2.HI/c1-7-20-16(21-11-12-22-17(25)26-18(2,3)4)23-15-19(5,6)24-13-9-8-10-14-24;/h7-15H2,1-6H3,(H,22,25)(H2,20,21,23);1H.
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 497.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111321005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).