2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide

C18H26ClFN4O — CID 110036991

IUPAC2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCC1(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C18H26ClFN4O/c1-4-9-21-17(22-11-16(25)24(2)3)23-12-18(7-8-18)14-6-5-13(20)10-15(14)19/h5-6,10H,4,7-9,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyJKWCNSWFKUDFFL-UHFFFAOYSA-N
MW368.88 g/mol
LogP2.54
Rot. Bonds7

About 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110036991) has the molecular formula C18H26ClFN4O and a molecular weight of 368.88 g/mol. Its IUPAC name is 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110036991
Molecular FormulaC18H26ClFN4O
Molecular Weight368.88 g/mol
Exact Mass368.18
IUPAC Name2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCC1(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C18H26ClFN4O/c1-4-9-21-17(22-11-16(25)24(2)3)23-12-18(7-8-18)14-6-5-13(20)10-15(14)19/h5-6,10H,4,7-9,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyJKWCNSWFKUDFFL-UHFFFAOYSA-N
XLogP2.54
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.88
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110034093
2-[[ethylamino-[[1-(4-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111366128
2-[[[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110050547
2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036066
2-[[(cyclohexylamino)-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036511
2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110051277
2-[[ethylamino-[[1-(3-fluorophenyl)cyclohexyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364683
(2R)-N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-2-methoxypropanamide
CID 97330719
2-[[[2-(4-fluorophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111980066
1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110050571
2-[[[2-(2,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111965774

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110036991) is 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is CCCN/C(=N\CC(=O)N(C)C)NCC1(c2ccc(F)cc2Cl)CC1.
What is the InChIKey of 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is JKWCNSWFKUDFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN4O/c1-4-9-21-17(22-11-16(25)24(2)3)23-12-18(7-8-18)14-6-5-13(20)10-15(14)19/h5-6,10H,4,7-9,11-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 368.88 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110036991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).