2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide

C21H35N5O2 — CID 111993955

IUPAC2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
SMILESCCCCN1CCC(N/C(=N/Cc2cccc(OCC(N)=O)c2)NCC)CC1
InChIInChI=1S/C21H35N5O2/c1-3-5-11-26-12-9-18(10-13-26)25-21(23-4-2)24-15-17-7-6-8-19(14-17)28-16-20(22)27/h6-8,14,18H,3-5,9-13,15-16H2,1-2H3,(H2,22,27)(H2,23,24,25)
InChIKeyLDPVSMMJSYGFPX-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.87
Rot. Bonds10

About 2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111993955) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111993955
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
SMILESCCCCN1CCC(N/C(=N/Cc2cccc(OCC(N)=O)c2)NCC)CC1
InChIInChI=1S/C21H35N5O2/c1-3-5-11-26-12-9-18(10-13-26)25-21(23-4-2)24-15-17-7-6-8-19(14-17)28-16-20(22)27/h6-8,14,18H,3-5,9-13,15-16H2,1-2H3,(H2,22,27)(H2,23,24,25)
InChIKeyLDPVSMMJSYGFPX-UHFFFAOYSA-N
XLogP1.87
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[[ethylamino-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111994933
2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111994860
2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111991831
2-[3-[[[ethylamino-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991952
2-[3-[[[ethylamino-[(4-propylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111993349
2-[3-[[[ethylamino-[(4-ethylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111992077
2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992296
2-[3-[[[ethylamino-[(4-propylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111993348
1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019975
N-cyclopropyl-2-[3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111387174
2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547732
ethyl 4-[[N'-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328068

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide (CID 111993955) is 2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide is CCCCN1CCC(N/C(=N/Cc2cccc(OCC(N)=O)c2)NCC)CC1.
What is the InChIKey of 2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is LDPVSMMJSYGFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-3-5-11-26-12-9-18(10-13-26)25-21(23-4-2)24-15-17-7-6-8-19(14-17)28-16-20(22)27/h6-8,14,18H,3-5,9-13,15-16H2,1-2H3,(H2,22,27)(H2,23,24,25).
What are the key properties of 2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 389.54 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111993955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).