(Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane

C21H32F2N4O2 — CID 145478242

IUPAC(Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane
SMILESCC.[H]/N=C/C(=C(/OC1CCCC1)C(=O)Nc1cc(F)cc(F)c1)N(C)CCCN
InChIInChI=1S/C19H26F2N4O2.C2H6/c1-25(8-4-7-22)17(12-23)18(27-16-5-2-3-6-16)19(26)24-15-10-13(20)9-14(21)11-15;1-2/h9-12,16,23H,2-8,22H2,1H3,(H,24,26);1-2H3/b18-17-,23-12+;
InChIKeyXKRLXSICQNSCBZ-NRKHWFJGSA-N
MW410.51 g/mol
LogP4.03
Rot. Bonds9

About (Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane

(Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane (PubChem CID 145478242) has the molecular formula C21H32F2N4O2 and a molecular weight of 410.51 g/mol. Its IUPAC name is (Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane.

Molecular Properties

Compound Name(Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane
PubChem CID145478242
Molecular FormulaC21H32F2N4O2
Molecular Weight410.51 g/mol
Exact Mass410.25
IUPAC Name(Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane
SMILESCC.[H]/N=C/C(=C(/OC1CCCC1)C(=O)Nc1cc(F)cc(F)c1)N(C)CCCN
InChIInChI=1S/C19H26F2N4O2.C2H6/c1-25(8-4-7-22)17(12-23)18(27-16-5-2-3-6-16)19(26)24-15-10-13(20)9-14(21)11-15;1-2/h9-12,16,23H,2-8,22H2,1H3,(H,24,26);1-2H3/b18-17-,23-12+;
InChIKeyXKRLXSICQNSCBZ-NRKHWFJGSA-N
XLogP4.03
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane
CID 145478515
[(Z)-3-cyclopentyloxy-4-(3-fluoro-5-methylanilino)-4-oxo-2-piperazin-4-ium-1-ylbut-2-enylidene]azanium
CID 145478184
(Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide
CID 88857944
(Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate
CID 145478845
4-amino-N-(3,5-difluorophenyl)butanamide
CID 24703565
(Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide
CID 70692481
(Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
CID 145478798
N-(3-aminopropyl)-N-cyclobutyl-2,4,6-trifluorobenzamide
CID 102873897
N-(3-aminopropyl)-3-(3,5-difluorophenoxy)-N-methylpropanamide
CID 62785960
(Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
CID 145478799
cyclohexyl N-(2-aminoethyl)-N-methylcarbamate
CID 58684400
N-(3-aminopropyl)-2-cyclohexyloxy-N-methylacetamide
CID 43253953

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane?
The IUPAC name of (Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane (CID 145478242) is (Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane.
What is the SMILES notation for (Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane?
The canonical SMILES for (Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane is CC.[H]/N=C/C(=C(/OC1CCCC1)C(=O)Nc1cc(F)cc(F)c1)N(C)CCCN.
What is the InChIKey of (Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane?
The InChIKey is XKRLXSICQNSCBZ-NRKHWFJGSA-N. The full InChI is InChI=1S/C19H26F2N4O2.C2H6/c1-25(8-4-7-22)17(12-23)18(27-16-5-2-3-6-16)19(26)24-15-10-13(20)9-14(21)11-15;1-2/h9-12,16,23H,2-8,22H2,1H3,(H,24,26);1-2H3/b18-17-,23-12+;.
What are the key properties of (Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane?
(Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane has a molecular weight of 410.51 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane is sourced from PubChem (CID 145478242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).