2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide

C24H38N4O3 — CID 111575271

IUPAC2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)NCCOC1CCCCCC1
InChIInChI=1S/C24H38N4O3/c1-2-25-24(26-14-15-30-21-9-5-3-4-6-10-21)27-17-19-8-7-11-22(16-19)31-18-23(29)28-20-12-13-20/h7-8,11,16,20-21H,2-6,9-10,12-15,17-18H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyIJAYBXUURIOLOL-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.14
Rot. Bonds11

About 2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide

2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide (PubChem CID 111575271) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
PubChem CID111575271
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)NCCOC1CCCCCC1
InChIInChI=1S/C24H38N4O3/c1-2-25-24(26-14-15-30-21-9-5-3-4-6-10-21)27-17-19-8-7-11-22(16-19)31-18-23(29)28-20-12-13-20/h7-8,11,16,20-21H,2-6,9-10,12-15,17-18H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyIJAYBXUURIOLOL-UHFFFAOYSA-N
XLogP3.14
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-cyclopropyl-2-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 110940906
2-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111357998
2-[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111208735
2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111196547
N-cyclopropyl-2-[3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111192350
N-cyclopropyl-2-[3-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111370654
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111986030
N-cyclopropyl-2-[3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111387174
N-cyclopropyl-2-[3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111621666
N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111530514
N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111958927
N-cyclopropyl-2-[3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111939536

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide (CID 111575271) is 2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide is CCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)NCCOC1CCCCCC1.
What is the InChIKey of 2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide?
The InChIKey is IJAYBXUURIOLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-2-25-24(26-14-15-30-21-9-5-3-4-6-10-21)27-17-19-8-7-11-22(16-19)31-18-23(29)28-20-12-13-20/h7-8,11,16,20-21H,2-6,9-10,12-15,17-18H2,1H3,(H,28,29)(H2,25,26,27).
What are the key properties of 2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide?
2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide has a molecular weight of 430.59 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide is sourced from PubChem (CID 111575271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).