2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide

C22H33N5O2 — CID 111930361

IUPAC2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCC(C(C)C)N2CCOCC2)c1
InChIInChI=1S/C22H33N5O2/c1-5-18-8-7-9-19(14-18)26-21(28)16-25-22(23-6-2)24-15-20(17(3)4)27-10-12-29-13-11-27/h1,7-9,14,17,20H,6,10-13,15-16H2,2-4H3,(H,26,28)(H2,23,24,25)
InChIKeyHMAAENHMGSLACV-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.52
Rot. Bonds8

About 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide

2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide (PubChem CID 111930361) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
PubChem CID111930361
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCC(C(C)C)N2CCOCC2)c1
InChIInChI=1S/C22H33N5O2/c1-5-18-8-7-9-19(14-18)26-21(28)16-25-22(23-6-2)24-15-20(17(3)4)27-10-12-29-13-11-27/h1,7-9,14,17,20H,6,10-13,15-16H2,2-4H3,(H,26,28)(H2,23,24,25)
InChIKeyHMAAENHMGSLACV-UHFFFAOYSA-N
XLogP1.52
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111930905
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111930853
2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111931414
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111931488
2-[[ethylamino-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111346964
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111942581
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111931131
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930955
2-[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111999308
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111931514

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The IUPAC name of 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide (CID 111930361) is 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide is C#Cc1cccc(NC(=O)C/N=C(\NCC)NCC(C(C)C)N2CCOCC2)c1.
What is the InChIKey of 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The InChIKey is HMAAENHMGSLACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-5-18-8-7-9-19(14-18)26-21(28)16-25-22(23-6-2)24-15-20(17(3)4)27-10-12-29-13-11-27/h1,7-9,14,17,20H,6,10-13,15-16H2,2-4H3,(H,26,28)(H2,23,24,25).
What are the key properties of 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide has a molecular weight of 399.54 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide is sourced from PubChem (CID 111930361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).