2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H35ClIN5O2 — CID 111325611

IUPAC2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(Cc2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C21H34ClN5O2.HI/c1-4-29-15-5-10-23-21(24-16-20(28)25(2)3)27-13-11-26(12-14-27)17-18-6-8-19(22)9-7-18;/h6-9H,4-5,10-17H2,1-3H3,(H,23,24);1H
InChIKeyIXBOKAHDXJHKDD-UHFFFAOYSA-N
MW551.90 g/mol
LogP2.54
Rot. Bonds9

About 2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111325611) has the molecular formula C21H35ClIN5O2 and a molecular weight of 551.90 g/mol. Its IUPAC name is 2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111325611
Molecular FormulaC21H35ClIN5O2
Molecular Weight551.90 g/mol
Exact Mass551.15
IUPAC Name2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(Cc2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C21H34ClN5O2.HI/c1-4-29-15-5-10-23-21(24-16-20(28)25(2)3)27-13-11-26(12-14-27)17-18-6-8-19(22)9-7-18;/h6-9H,4-5,10-17H2,1-3H3,(H,23,24);1H
InChIKeyIXBOKAHDXJHKDD-UHFFFAOYSA-N
XLogP2.54
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.90
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[(3-ethoxypropylamino)-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110043961
2-[[(3-ethoxypropylamino)-piperidin-1-ylmethylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111421538
2-[[butylamino-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367492
2-[[(4-benzylpiperazin-1-yl)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111493284
2-[[(3-ethoxypropylamino)-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111242744
2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111166263
2-[[(3-ethoxypropylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111525601
2-[[(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047892
2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111366111
2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048634
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042498
2-[[(3-ethoxypropylamino)-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042892

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111325611) is 2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(Cc2ccc(Cl)cc2)CC1.I.
What is the InChIKey of 2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is IXBOKAHDXJHKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O2.HI/c1-4-29-15-5-10-23-21(24-16-20(28)25(2)3)27-13-11-26(12-14-27)17-18-6-8-19(22)9-7-18;/h6-9H,4-5,10-17H2,1-3H3,(H,23,24);1H.
What are the key properties of 2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 551.90 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111325611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).