2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H28ClIN4O2 — CID 110036066

IUPAC2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCC1(c2ccccc2Cl)CC1.I
InChIInChI=1S/C18H27ClN4O2.HI/c1-23(2)16(24)12-21-17(20-10-11-25-3)22-13-18(8-9-18)14-6-4-5-7-15(14)19;/h4-7H,8-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyMRFFBEOKDCIEEW-UHFFFAOYSA-N
MW494.81 g/mol
LogP2.26
Rot. Bonds8

About 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036066) has the molecular formula C18H28ClIN4O2 and a molecular weight of 494.81 g/mol. Its IUPAC name is 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110036066
Molecular FormulaC18H28ClIN4O2
Molecular Weight494.81 g/mol
Exact Mass494.09
IUPAC Name2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCC1(c2ccccc2Cl)CC1.I
InChIInChI=1S/C18H27ClN4O2.HI/c1-23(2)16(24)12-21-17(20-10-11-25-3)22-13-18(8-9-18)14-6-4-5-7-15(14)19;/h4-7H,8-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyMRFFBEOKDCIEEW-UHFFFAOYSA-N
XLogP2.26
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.81
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034612
2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110051277
2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036991
2-[[(2-methoxyethylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111537621
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544741
2-[[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033468
2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110043283
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034502
2-[[(2-methoxyethylamino)-(2-pyridin-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941875
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111548012
2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110034093
2-[[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033469

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036066) is 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCN/C(=N\CC(=O)N(C)C)NCC1(c2ccccc2Cl)CC1.I.
What is the InChIKey of 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is MRFFBEOKDCIEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2.HI/c1-23(2)16(24)12-21-17(20-10-11-25-3)22-13-18(8-9-18)14-6-4-5-7-15(14)19;/h4-7H,8-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 494.81 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).