3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide

C21H41IN4O2 — CID 119160679

IUPAC3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCC1CCCOC1C(C)(C)C)NC1CCCC(C(=O)N(C)C)C1.I
InChIInChI=1S/C21H40N4O2.HI/c1-21(2,3)18-16(10-8-12-27-18)14-23-20(22-4)24-17-11-7-9-15(13-17)19(26)25(5)6;/h15-18H,7-14H2,1-6H3,(H2,22,23,24);1H
InChIKeyHVUXZUWFIAJQQD-UHFFFAOYSA-N
MW508.49 g/mol
LogP3.26
Rot. Bonds4

About 3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide

3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide (PubChem CID 119160679) has the molecular formula C21H41IN4O2 and a molecular weight of 508.49 g/mol. Its IUPAC name is 3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
PubChem CID119160679
Molecular FormulaC21H41IN4O2
Molecular Weight508.49 g/mol
Exact Mass508.23
IUPAC Name3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCC1CCCOC1C(C)(C)C)NC1CCCC(C(=O)N(C)C)C1.I
InChIInChI=1S/C21H40N4O2.HI/c1-21(2,3)18-16(10-8-12-27-18)14-23-20(22-4)24-17-11-7-9-15(13-17)19(26)25(5)6;/h15-18H,7-14H2,1-6H3,(H2,22,23,24);1H
InChIKeyHVUXZUWFIAJQQD-UHFFFAOYSA-N
XLogP3.26
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
CID 119154107
1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111792370
1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine
CID 111428538
N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 119154106
5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
CID 119162412
3-[[N-[2-(methanesulfonamido)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
CID 119154112
N-[2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111623824
4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111624257
3-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-1-cycloheptyl-1-methylurea
CID 99809170
1-cyclobutyl-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119146298
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111623207
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111623583

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide?
The IUPAC name of 3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide (CID 119160679) is 3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide.
What is the SMILES notation for 3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide?
The canonical SMILES for 3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide is C/N=C(\NCC1CCCOC1C(C)(C)C)NC1CCCC(C(=O)N(C)C)C1.I.
What is the InChIKey of 3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide?
The InChIKey is HVUXZUWFIAJQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2.HI/c1-21(2,3)18-16(10-8-12-27-18)14-23-20(22-4)24-17-11-7-9-15(13-17)19(26)25(5)6;/h15-18H,7-14H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide?
3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide has a molecular weight of 508.49 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide is sourced from PubChem (CID 119160679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).