N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide

C23H38IN5O2 — CID 110040963

IUPACN,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCC(c1ccccc1)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1.I
InChIInChI=1S/C23H37N5O2.HI/c1-18(19-8-5-4-6-9-19)28-13-11-20(12-14-28)26-23(25-17-22(29)27(2)3)24-16-21-10-7-15-30-21;/h4-6,8-9,18,20-21H,7,10-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyUYVXVGLWPUTERH-UHFFFAOYSA-N
MW543.49 g/mol
LogP2.63
Rot. Bonds7

About N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110040963) has the molecular formula C23H38IN5O2 and a molecular weight of 543.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
PubChem CID110040963
Molecular FormulaC23H38IN5O2
Molecular Weight543.49 g/mol
Exact Mass543.21
IUPAC NameN,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCC(c1ccccc1)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1.I
InChIInChI=1S/C23H37N5O2.HI/c1-18(19-8-5-4-6-9-19)28-13-11-20(12-14-28)26-23(25-17-22(29)27(2)3)24-16-21-10-7-15-30-21;/h4-6,8-9,18,20-21H,7,10-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyUYVXVGLWPUTERH-UHFFFAOYSA-N
XLogP2.63
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 52.63
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

N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111542211
2-[[(cyclopentylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040928
N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040953
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(4-phenylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110039494
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-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039624
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]acetamide
CID 110039319
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110045645
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039625
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[(4-propan-2-yloxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048810
2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040960

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide (CID 110040963) is N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide is CC(c1ccccc1)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is UYVXVGLWPUTERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2.HI/c1-18(19-8-5-4-6-9-19)28-13-11-20(12-14-28)26-23(25-17-22(29)27(2)3)24-16-21-10-7-15-30-21;/h4-6,8-9,18,20-21H,7,10-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 543.49 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110040963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).