2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C23H39IN6O3 — CID 111291090

IUPAC2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1cccc(N2CCN(/C(=N/CC(=O)N(C)C)NCCCN3CCOCC3)CC2)c1.I
InChIInChI=1S/C23H38N6O3.HI/c1-26(2)22(30)19-25-23(24-8-5-9-27-14-16-32-17-15-27)29-12-10-28(11-13-29)20-6-4-7-21(18-20)31-3;/h4,6-7,18H,5,8-17,19H2,1-3H3,(H,24,25);1H
InChIKeyLNSSIJGYAHWFEA-UHFFFAOYSA-N
MW574.51 g/mol
LogP1.19
Rot. Bonds8

About 2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111291090) has the molecular formula C23H39IN6O3 and a molecular weight of 574.51 g/mol. Its IUPAC name is 2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111291090
Molecular FormulaC23H39IN6O3
Molecular Weight574.51 g/mol
Exact Mass574.21
IUPAC Name2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1cccc(N2CCN(/C(=N/CC(=O)N(C)C)NCCCN3CCOCC3)CC2)c1.I
InChIInChI=1S/C23H38N6O3.HI/c1-26(2)22(30)19-25-23(24-8-5-9-27-14-16-32-17-15-27)29-12-10-28(11-13-29)20-6-4-7-21(18-20)31-3;/h4,6-7,18H,5,8-17,19H2,1-3H3,(H,24,25);1H
InChIKeyLNSSIJGYAHWFEA-UHFFFAOYSA-N
XLogP1.19
TPSA72.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.51
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111243155
N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111421406
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961770
2-[[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048081
N-ethyl-4-(3-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111290767
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111167016
2-[[(3-ethoxypropylamino)-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111242744
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-(4-phenoxypiperidin-1-yl)methylidene]amino]acetamide
CID 110042829
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(3-phenylpyrrolidin-1-yl)methylidene]amino]acetamide
CID 111723403
4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111290033
4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide
CID 111290223
2-[[(2-methoxyethylamino)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111541344

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111291090) is 2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1cccc(N2CCN(/C(=N/CC(=O)N(C)C)NCCCN3CCOCC3)CC2)c1.I.
What is the InChIKey of 2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LNSSIJGYAHWFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O3.HI/c1-26(2)22(30)19-25-23(24-8-5-9-27-14-16-32-17-15-27)29-12-10-28(11-13-29)20-6-4-7-21(18-20)31-3;/h4,6-7,18H,5,8-17,19H2,1-3H3,(H,24,25);1H.
What are the key properties of 2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 574.51 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111291090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).