1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide

C22H36N6O2 — CID 111185910

IUPAC1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H36N6O2/c1-2-24-22(25-10-6-12-26-11-5-7-18(17-26)21(23)30)28-15-13-27(14-16-28)19-8-3-4-9-20(19)29/h3-4,8-9,18,29H,2,5-7,10-17H2,1H3,(H2,23,30)(H,24,25)
InChIKeyIVFVWCIEVXGXFW-UHFFFAOYSA-N
MW416.57 g/mol
LogP1.07
Rot. Bonds7

About 1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide

1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide (PubChem CID 111185910) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
PubChem CID111185910
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC Name1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H36N6O2/c1-2-24-22(25-10-6-12-26-11-5-7-18(17-26)21(23)30)28-15-13-27(14-16-28)19-8-3-4-9-20(19)29/h3-4,8-9,18,29H,2,5-7,10-17H2,1H3,(H2,23,30)(H,24,25)
InChIKeyIVFVWCIEVXGXFW-UHFFFAOYSA-N
XLogP1.07
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111218513
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111186292
1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111724947
1-[3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111154330
N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111184699
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(4-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186028
1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110960994
N'-(3-butoxypropyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185673
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185280
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185206
N'-(cyclopropylmethyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184808
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111185533

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide (CID 111185910) is 1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide is CCN/C(=N\CCCN1CCCC(C(N)=O)C1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide?
The InChIKey is IVFVWCIEVXGXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c1-2-24-22(25-10-6-12-26-11-5-7-18(17-26)21(23)30)28-15-13-27(14-16-28)19-8-3-4-9-20(19)29/h3-4,8-9,18,29H,2,5-7,10-17H2,1H3,(H2,23,30)(H,24,25).
What are the key properties of 1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide?
1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 111185910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).