2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H37IN4O3 — CID 110037744

IUPAC2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/CC(=O)N(C)C)NCC(C)C)cc1OCC.I
InChIInChI=1S/C21H36N4O3.HI/c1-8-27-18-11-10-17(12-19(18)28-9-2)16(5)24-21(22-13-15(3)4)23-14-20(26)25(6)7;/h10-12,15-16H,8-9,13-14H2,1-7H3,(H2,22,23,24);1H
InChIKeyKFLRTXCMFBKLKK-UHFFFAOYSA-N
MW520.46 g/mol
LogP3.44
Rot. Bonds10

About 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110037744) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110037744
Molecular FormulaC21H37IN4O3
Molecular Weight520.46 g/mol
Exact Mass520.19
IUPAC Name2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/CC(=O)N(C)C)NCC(C)C)cc1OCC.I
InChIInChI=1S/C21H36N4O3.HI/c1-8-27-18-11-10-17(12-19(18)28-9-2)16(5)24-21(22-13-15(3)4)23-14-20(26)25(6)7;/h10-12,15-16H,8-9,13-14H2,1-7H3,(H2,22,23,24);1H
InChIKeyKFLRTXCMFBKLKK-UHFFFAOYSA-N
XLogP3.44
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111298256
2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038085
2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037752
2-[[(3-ethoxy-4-methoxyanilino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044823
2-[[ethylamino-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111371698
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(2-methylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 110037260
N-[1-(3,4-diethoxyphenyl)ethyl]-4-(dimethylamino)-3-hydroxybutanamide
CID 138015146
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111297520
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111297881
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111297717

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110037744) is 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOc1ccc(C(C)N/C(=N/CC(=O)N(C)C)NCC(C)C)cc1OCC.I.
What is the InChIKey of 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is KFLRTXCMFBKLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-8-27-18-11-10-17(12-19(18)28-9-2)16(5)24-21(22-13-15(3)4)23-14-20(26)25(6)7;/h10-12,15-16H,8-9,13-14H2,1-7H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110037744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).