2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide

C19H28N4O — CID 111942581

IUPAC2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCCCC(C)C)c1
InChIInChI=1S/C19H28N4O/c1-5-16-10-7-11-17(13-16)23-18(24)14-22-19(20-6-2)21-12-8-9-15(3)4/h1,7,10-11,13,15H,6,8-9,12,14H2,2-4H3,(H,23,24)(H2,20,21,22)
InChIKeyWVWBCFQAHMOSOI-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.60
Rot. Bonds8

About 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide

2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide (PubChem CID 111942581) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
PubChem CID111942581
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCCCC(C)C)c1
InChIInChI=1S/C19H28N4O/c1-5-16-10-7-11-17(13-16)23-18(24)14-22-19(20-6-2)21-12-8-9-15(3)4/h1,7,10-11,13,15H,6,8-9,12,14H2,2-4H3,(H,23,24)(H2,20,21,22)
InChIKeyWVWBCFQAHMOSOI-UHFFFAOYSA-N
XLogP2.60
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111344947
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111894917
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109471396
2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111146910
2-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111642092
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111213094
2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111408536
2-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111932405
2-[[ethylamino-(3-methylbutylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 110977936
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111930361

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The IUPAC name of 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide (CID 111942581) is 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide is C#Cc1cccc(NC(=O)C/N=C(\NCC)NCCCC(C)C)c1.
What is the InChIKey of 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The InChIKey is WVWBCFQAHMOSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-5-16-10-7-11-17(13-16)23-18(24)14-22-19(20-6-2)21-12-8-9-15(3)4/h1,7,10-11,13,15H,6,8-9,12,14H2,2-4H3,(H,23,24)(H2,20,21,22).
What are the key properties of 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide?
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide has a molecular weight of 328.46 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide is sourced from PubChem (CID 111942581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).