2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C22H37IN4O2 — CID 109482590

IUPAC2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-24-22(26-17(2)12-13-18-8-5-4-6-9-18)25-15-19-10-7-11-20(14-19)28-16-21(23)27;/h7,10-11,14,17-18H,3-6,8-9,12-13,15-16H2,1-2H3,(H2,23,27)(H2,24,25,26);1H
InChIKeyVVERCOIQDNDUPP-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.97
Rot. Bonds10

About 2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 109482590) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID109482590
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC Name2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-24-22(26-17(2)12-13-18-8-5-4-6-9-18)25-15-19-10-7-11-20(14-19)28-16-21(23)27;/h7,10-11,14,17-18H,3-6,8-9,12-13,15-16H2,1-2H3,(H2,23,27)(H2,24,25,26);1H
InChIKeyVVERCOIQDNDUPP-UHFFFAOYSA-N
XLogP3.97
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.97
H-Bond Donors ≤ 53
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 2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide 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-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111545074
2-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
2-[3-[[[ethylamino-[(4-propylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111993348
2-[3-[[[ethylamino-[(4-propylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111993349
2-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111761891
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126
2-[3-[[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999772
2-[3-[[[ethylamino-[(4-ethylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111992077
2-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999336
2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111998081
2-[3-[[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111984519
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 109482590) is 2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NC(C)CCC1CCCCC1.I.
What is the InChIKey of 2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is VVERCOIQDNDUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-3-24-22(26-17(2)12-13-18-8-5-4-6-9-18)25-15-19-10-7-11-20(14-19)28-16-21(23)27;/h7,10-11,14,17-18H,3-6,8-9,12-13,15-16H2,1-2H3,(H2,23,27)(H2,24,25,26);1H.
What are the key properties of 2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 109482590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).