2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

C23H29IN4O3 — CID 111213094

IUPAC2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCCc2ccc(OC)c(OC)c2)c1.I
InChIInChI=1S/C23H28N4O3.HI/c1-5-17-8-7-9-19(14-17)27-22(28)16-26-23(24-6-2)25-13-12-18-10-11-20(29-3)21(15-18)30-4;/h1,7-11,14-15H,6,12-13,16H2,2-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyNJYJJHXIPHGDQV-UHFFFAOYSA-N
MW536.41 g/mol
LogP3.04
Rot. Bonds9

About 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 111213094) has the molecular formula C23H29IN4O3 and a molecular weight of 536.41 g/mol. Its IUPAC name is 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID111213094
Molecular FormulaC23H29IN4O3
Molecular Weight536.41 g/mol
Exact Mass536.13
IUPAC Name2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCCc2ccc(OC)c(OC)c2)c1.I
InChIInChI=1S/C23H28N4O3.HI/c1-5-17-8-7-9-19(14-17)27-22(28)16-26-23(24-6-2)25-13-12-18-10-11-20(29-3)21(15-18)30-4;/h1,7-11,14-15H,6,12-13,16H2,2-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyNJYJJHXIPHGDQV-UHFFFAOYSA-N
XLogP3.04
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 53.04
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111894917
N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111213469
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109471396
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111344947
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111942581
2-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111932405
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111214620
2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111985306
2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 111246151
N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111213695

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 111213094) is 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)C/N=C(\NCC)NCCc2ccc(OC)c(OC)c2)c1.I.
What is the InChIKey of 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is NJYJJHXIPHGDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.HI/c1-5-17-8-7-9-19(14-17)27-22(28)16-26-23(24-6-2)25-13-12-18-10-11-20(29-3)21(15-18)30-4;/h1,7-11,14-15H,6,12-13,16H2,2-4H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 536.41 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111213094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).