2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C20H31Cl2N5O2 — CID 111310646

IUPAC2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(N/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H31Cl2N5O2/c1-15(17-6-5-16(21)13-18(17)22)25-20(24-14-19(28)26(2)3)23-7-4-8-27-9-11-29-12-10-27/h5-6,13,15H,4,7-12,14H2,1-3H3,(H2,23,24,25)
InChIKeyUABAJZRELDWPEH-UHFFFAOYSA-N
MW444.41 g/mol
LogP2.40
Rot. Bonds8

About 2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111310646) has the molecular formula C20H31Cl2N5O2 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111310646
Molecular FormulaC20H31Cl2N5O2
Molecular Weight444.41 g/mol
Exact Mass443.19
IUPAC Name2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(N/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H31Cl2N5O2/c1-15(17-6-5-16(21)13-18(17)22)25-20(24-14-19(28)26(2)3)23-7-4-8-27-9-11-29-12-10-27/h5-6,13,15H,4,7-12,14H2,1-3H3,(H2,23,24,25)
InChIKeyUABAJZRELDWPEH-UHFFFAOYSA-N
XLogP2.40
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

2-[[[1-(2,4-difluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111323785
2-[[(5,5-dimethylhexan-2-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043891
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide
CID 110042683
2-[[[1-(2,4-dichlorophenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110037829
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110042682
2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049195
2-[[N'-[(4-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131210
N,N-dimethyl-2-[[[3-(4-methylpiperidin-1-yl)propylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]acetamide
CID 111777632
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111979986
2-[[[2-(3-fluorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365117
3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111310408
2-[[(hexylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111161106

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111310646) is 2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CC(N/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is UABAJZRELDWPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Cl2N5O2/c1-15(17-6-5-16(21)13-18(17)22)25-20(24-14-19(28)26(2)3)23-7-4-8-27-9-11-29-12-10-27/h5-6,13,15H,4,7-12,14H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 444.41 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111310646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).