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

C19H28ClFN4O — CID 110034093

IUPAC2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NCC1(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C19H28ClFN4O/c1-13(2)10-22-18(23-11-17(26)25(3)4)24-12-19(7-8-19)15-6-5-14(21)9-16(15)20/h5-6,9,13H,7-8,10-12H2,1-4H3,(H2,22,23,24)
InChIKeyVDCGMQSMJVJMGO-UHFFFAOYSA-N
MW382.91 g/mol
LogP2.79
Rot. Bonds7

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

2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110034093) has the molecular formula C19H28ClFN4O and a molecular weight of 382.91 g/mol. Its IUPAC name is 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110034093
Molecular FormulaC19H28ClFN4O
Molecular Weight382.91 g/mol
Exact Mass382.19
IUPAC Name2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NCC1(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C19H28ClFN4O/c1-13(2)10-22-18(23-11-17(26)25(3)4)24-12-19(7-8-19)15-6-5-14(21)9-16(15)20/h5-6,9,13H,7-8,10-12H2,1-4H3,(H2,22,23,24)
InChIKeyVDCGMQSMJVJMGO-UHFFFAOYSA-N
XLogP2.79
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 52.79
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]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036991
2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034612
2-[[(cyclohexylamino)-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036511
2-[[ethylamino-[[1-(4-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111366128
(2R)-N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-2-methoxypropanamide
CID 97330719
2-[[[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110050547
2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111777670
2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036066
2-[[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111776240
2-[[ethylamino-[[1-(3-fluorophenyl)cyclohexyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364683
2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110051277
2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111639173

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110034093) is 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CC(C)CN/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]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is VDCGMQSMJVJMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFN4O/c1-13(2)10-22-18(23-11-17(26)25(3)4)24-12-19(7-8-19)15-6-5-14(21)9-16(15)20/h5-6,9,13H,7-8,10-12H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 382.91 g/mol, XLogP of 2.79, 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]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110034093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).