N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide

C23H37IN4O2 — CID 110039494

IUPACN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCC(c2ccccc2)CC1.I
InChIInChI=1S/C23H36N4O2.HI/c1-27(2)22(28)17-25-23(24-16-21-10-6-7-15-29-21)26-20-13-11-19(12-14-20)18-8-4-3-5-9-18;/h3-5,8-9,19-21H,6-7,10-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyJAYFESIMWXFFDZ-UHFFFAOYSA-N
MW528.48 g/mol
LogP3.52
Rot. Bonds6

About N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110039494) has the molecular formula C23H37IN4O2 and a molecular weight of 528.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
PubChem CID110039494
Molecular FormulaC23H37IN4O2
Molecular Weight528.48 g/mol
Exact Mass528.20
IUPAC NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCC(c2ccccc2)CC1.I
InChIInChI=1S/C23H36N4O2.HI/c1-27(2)22(28)17-25-23(24-16-21-10-6-7-15-29-21)26-20-13-11-19(12-14-20)18-8-4-3-5-9-18;/h3-5,8-9,19-21H,6-7,10-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyJAYFESIMWXFFDZ-UHFFFAOYSA-N
XLogP3.52
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 53.52
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'}

Analyze N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide with MolForge

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Related Compounds

N-benzyl-2-[[(cyclopropylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N-methylacetamide;hydroiodide
CID 71876148
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
2-[[(cyclopent-3-en-1-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047195
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110040963
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-phenylcyclopentyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 110034356
2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046662
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039127
N,N-dimethyl-2-[[[(2-methyl-2-phenylpropyl)amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110035855
N,N-dimethyl-2-[[[(4-phenylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110039506
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110045645
2-[[[(1,1-dioxothiolan-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893738
2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043159

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide (CID 110039494) is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCC(c2ccccc2)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is JAYFESIMWXFFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2.HI/c1-27(2)22(28)17-25-23(24-16-21-10-6-7-15-29-21)26-20-13-11-19(12-14-20)18-8-4-3-5-9-18;/h3-5,8-9,19-21H,6-7,10-17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 528.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110039494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).