N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

C24H36IN5O3 — CID 111303970

IUPACN-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCC(c1ccco1)N1CCCCC1.I
InChIInChI=1S/C24H35N5O3.HI/c1-4-25-24(26-16-19-10-11-22(31-3)20(15-19)28-18(2)30)27-17-21(23-9-8-14-32-23)29-12-6-5-7-13-29;/h8-11,14-15,21H,4-7,12-13,16-17H2,1-3H3,(H,28,30)(H2,25,26,27);1H
InChIKeyDOTTXWORSKYODK-UHFFFAOYSA-N
MW569.49 g/mol
LogP4.15
Rot. Bonds9

About N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (PubChem CID 111303970) has the molecular formula C24H36IN5O3 and a molecular weight of 569.49 g/mol. Its IUPAC name is N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
PubChem CID111303970
Molecular FormulaC24H36IN5O3
Molecular Weight569.49 g/mol
Exact Mass569.19
IUPAC NameN-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCC(c1ccco1)N1CCCCC1.I
InChIInChI=1S/C24H35N5O3.HI/c1-4-25-24(26-16-19-10-11-22(31-3)20(15-19)28-18(2)30)27-17-21(23-9-8-14-32-23)29-12-6-5-7-13-29;/h8-11,14-15,21H,4-7,12-13,16-17H2,1-3H3,(H,28,30)(H2,25,26,27);1H
InChIKeyDOTTXWORSKYODK-UHFFFAOYSA-N
XLogP4.15
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.49
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111200476
methyl 5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111304695
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111304516
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111303729
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine
CID 111007413
methyl N-[4-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]phenyl]carbamate
CID 111305067
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111833064
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111007073
N-ethyl-3-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111304344
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111304712
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111304866
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111007016

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The IUPAC name of N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (CID 111303970) is N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The canonical SMILES for N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCC(c1ccco1)N1CCCCC1.I.
What is the InChIKey of N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The InChIKey is DOTTXWORSKYODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3.HI/c1-4-25-24(26-16-19-10-11-22(31-3)20(15-19)28-18(2)30)27-17-21(23-9-8-14-32-23)29-12-6-5-7-13-29;/h8-11,14-15,21H,4-7,12-13,16-17H2,1-3H3,(H,28,30)(H2,25,26,27);1H.
What are the key properties of N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide has a molecular weight of 569.49 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is sourced from PubChem (CID 111303970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).