3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide

C22H27ClN4O — CID 111639722

IUPAC3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H27ClN4O/c1-3-25-21(26-14-16-6-4-7-17(12-16)20(28)24-2)27-15-22(10-11-22)18-8-5-9-19(23)13-18/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,24,28)(H2,25,26,27)
InChIKeyAYRQAHHPCQYVEH-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.49
Rot. Bonds7

About 3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide

3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111639722) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111639722
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H27ClN4O/c1-3-25-21(26-14-16-6-4-7-17(12-16)20(28)24-2)27-15-22(10-11-22)18-8-5-9-19(23)13-18/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,24,28)(H2,25,26,27)
InChIKeyAYRQAHHPCQYVEH-UHFFFAOYSA-N
XLogP3.49
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.49
H-Bond Donors ≤ 53
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

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111639971
3-[[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111638286
3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111639772
4-[[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111572772
3-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633503
3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111557102
3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111196174
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111638220
3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111557101
3-[[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111175891
3-[[[ethylamino-[(1-piperidin-1-ylcyclohexyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111292290
3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111161949

Frequently Asked Questions

What is the IUPAC name of 3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide (CID 111639722) is 3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC1(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is AYRQAHHPCQYVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-3-25-21(26-14-16-6-4-7-17(12-16)20(28)24-2)27-15-22(10-11-22)18-8-5-9-19(23)13-18/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,24,28)(H2,25,26,27).
What are the key properties of 3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 398.94 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111639722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).