N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide

C23H29FN4O2 — CID 111285517

IUPACN-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C23H29FN4O2/c1-3-25-23(28(2)15-18-7-4-8-19(24)12-18)26-14-17-6-5-9-21(13-17)30-16-22(29)27-20-10-11-20/h4-9,12-13,20H,3,10-11,14-16H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyNLBQVKUQZHFNPC-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.08
Rot. Bonds9

About N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide

N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111285517) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111285517
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC NameN-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C23H29FN4O2/c1-3-25-23(28(2)15-18-7-4-8-19(24)12-18)26-14-17-6-5-9-21(13-17)30-16-22(29)27-20-10-11-20/h4-9,12-13,20H,3,10-11,14-16H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyNLBQVKUQZHFNPC-UHFFFAOYSA-N
XLogP3.08
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111286488
2-[3-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110950318
N-cyclopropyl-2-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 110940906
2-[3-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111274915
2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111984079
2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984190
2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984924
2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111271768
2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984216
N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111285186
2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111357998
N-cyclopropyl-2-[3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111621666

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide (CID 111285517) is N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide is CCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)N(C)Cc1cccc(F)c1.
What is the InChIKey of N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is NLBQVKUQZHFNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-3-25-23(28(2)15-18-7-4-8-19(24)12-18)26-14-17-6-5-9-21(13-17)30-16-22(29)27-20-10-11-20/h4-9,12-13,20H,3,10-11,14-16H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide?
N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 412.51 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111285517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).