tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

C20H42IN5O2 — CID 109391391

IUPACtert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCN(CCC)C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C20H41N5O2.HI/c1-7-12-24-14-9-17(10-15-24)23-18(21-6)22-11-16-25(13-8-2)19(26)27-20(3,4)5;/h17H,7-16H2,1-6H3,(H2,21,22,23);1H
InChIKeyCEXYMWYAJHKXMP-UHFFFAOYSA-N
MW511.49 g/mol
LogP3.29
Rot. Bonds8

About tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109391391) has the molecular formula C20H42IN5O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
PubChem CID109391391
Molecular FormulaC20H42IN5O2
Molecular Weight511.49 g/mol
Exact Mass511.24
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCN(CCC)C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C20H41N5O2.HI/c1-7-12-24-14-9-17(10-15-24)23-18(21-6)22-11-16-25(13-8-2)19(26)27-20(3,4)5;/h17H,7-16H2,1-6H3,(H2,21,22,23);1H
InChIKeyCEXYMWYAJHKXMP-UHFFFAOYSA-N
XLogP3.29
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
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 (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97056179
tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069667
tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069688
tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 167070975
tert-butyl (3S)-3-[[N-(1-fluoroethyl)-N,N'-dimethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 169877148
tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 176963675
tert-butyl N-(1-carbamimidoylpiperidin-3-yl)carbamate
CID 91991804
tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate
CID 139254959
tert-butyl 3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75469216
tert-butyl (8aR)-3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324733
tert-butyl (8aS)-3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324734
tert-butyl N-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376192

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109391391) is tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN1CCC(N/C(=N/C)NCCN(CCC)C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The InChIKey is CEXYMWYAJHKXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O2.HI/c1-7-12-24-14-9-17(10-15-24)23-18(21-6)22-11-16-25(13-8-2)19(26)27-20(3,4)5;/h17H,7-16H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 511.49 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109391391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).